4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide

C217H212N38O15S — CID 160789153

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(-c4ccncc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Cc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Cc4cnc5[nH]ccc5c4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Oc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Sc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5ccn(C)c5c4)ncn3)c2)cc1.Cc1cc(-c2cc(Cc3cccc(CC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)ccn1
InChIInChI=1S/C33H32N6O2.C32H31N7O2.2C31H31N5O2.C30H29N5O3.C30H29N5O2S.C30H29N5O2/c1-39(2)14-4-7-32(41)38-28-10-8-26(9-11-28)31(40)19-24-6-3-5-23(15-24)17-29-20-30(37-22-36-29)18-25-16-27-12-13-34-33(27)35-21-25;1-38(2)16-5-8-31(40)36-25-13-11-23(12-14-25)32(41)37-27-7-4-6-26(19-27)35-30-20-28(33-21-34-30)24-10-9-22-15-17-39(3)29(22)18-24;1-22-16-26(13-14-32-22)29-20-28(33-21-34-29)18-23-6-4-7-24(17-23)19-30(37)25-9-11-27(12-10-25)35-31(38)8-5-15-36(2)3;1-36(2)15-5-9-31(38)35-27-12-10-26(11-13-27)30(37)19-24-7-3-6-23(16-24)17-28-20-29(34-22-33-28)18-25-8-4-14-32-21-25;2*1-35(2)15-5-9-29(37)34-25-12-10-24(11-13-25)28(36)18-23-7-3-6-22(16-23)17-26-19-30(33-21-32-26)38-27-8-4-14-31-20-27;1-35(2)16-4-7-30(37)34-26-10-8-25(9-11-26)29(36)19-23-6-3-5-22(17-23)18-27-20-28(33-21-32-27)24-12-14-31-15-13-24/h3-13,15-16,20-22H,14,17-19H2,1-2H3,(H,34,35)(H,38,41);4-15,17-21H,16H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);4-14,16-17,20-21H,15,18-19H2,1-3H3,(H,35,38);3-14,16,20-22H,15,17-19H2,1-2H3,(H,35,38);2*3-14,16,19-21H,15,17-18H2,1-2H3,(H,34,37);3-15,17,20-21H,16,18-19H2,1-2H3,(H,34,37)/b7-4+;2*8-5+;3*9-5+;7-4+
InChIKeySBPOAMSBMXUKTL-BTUVBLBCSA-N
MW3624.40 g/mol
LogP34.60
Rot. Bonds73

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide (PubChem CID 160789153) has the molecular formula C217H212N38O15S and a molecular weight of 3624.40 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide
PubChem CID160789153
Molecular FormulaC217H212N38O15S
Molecular Weight3624.40 g/mol
Exact Mass3621.67
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(-c4ccncc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Cc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Cc4cnc5[nH]ccc5c4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Oc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Sc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5ccn(C)c5c4)ncn3)c2)cc1.Cc1cc(-c2cc(Cc3cccc(CC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)ccn1
InChIInChI=1S/C33H32N6O2.C32H31N7O2.2C31H31N5O2.C30H29N5O3.C30H29N5O2S.C30H29N5O2/c1-39(2)14-4-7-32(41)38-28-10-8-26(9-11-28)31(40)19-24-6-3-5-23(15-24)17-29-20-30(37-22-36-29)18-25-16-27-12-13-34-33(27)35-21-25;1-38(2)16-5-8-31(40)36-25-13-11-23(12-14-25)32(41)37-27-7-4-6-26(19-27)35-30-20-28(33-21-34-30)24-10-9-22-15-17-39(3)29(22)18-24;1-22-16-26(13-14-32-22)29-20-28(33-21-34-29)18-23-6-4-7-24(17-23)19-30(37)25-9-11-27(12-10-25)35-31(38)8-5-15-36(2)3;1-36(2)15-5-9-31(38)35-27-12-10-26(11-13-27)30(37)19-24-7-3-6-23(16-24)17-28-20-29(34-22-33-28)18-25-8-4-14-32-21-25;2*1-35(2)15-5-9-29(37)34-25-12-10-24(11-13-25)28(36)18-23-7-3-6-22(16-23)17-26-19-30(33-21-32-26)38-27-8-4-14-31-20-27;1-35(2)16-4-7-30(37)34-26-10-8-25(9-11-26)29(36)19-23-6-3-5-22(17-23)18-27-20-28(33-21-32-27)24-12-14-31-15-13-24/h3-13,15-16,20-22H,14,17-19H2,1-2H3,(H,34,35)(H,38,41);4-15,17-21H,16H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);4-14,16-17,20-21H,15,18-19H2,1-3H3,(H,35,38);3-14,16,20-22H,15,17-19H2,1-2H3,(H,35,38);2*3-14,16,19-21H,15,17-18H2,1-2H3,(H,34,37);3-15,17,20-21H,16,18-19H2,1-2H3,(H,34,37)/b7-4+;2*8-5+;3*9-5+;7-4+
InChIKeySBPOAMSBMXUKTL-BTUVBLBCSA-N
XLogP34.60
TPSA657.68 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds73
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003624.40
LogP ≤ 534.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide (CID 160789153) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(-c4ccncc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Cc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Cc4cnc5[nH]ccc5c4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Oc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Cc2cccc(Cc3cc(Sc4cccnc4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5ccn(C)c5c4)ncn3)c2)cc1.Cc1cc(-c2cc(Cc3cccc(CC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)ccn1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide?
The InChIKey is SBPOAMSBMXUKTL-BTUVBLBCSA-N. The full InChI is InChI=1S/C33H32N6O2.C32H31N7O2.2C31H31N5O2.C30H29N5O3.C30H29N5O2S.C30H29N5O2/c1-39(2)14-4-7-32(41)38-28-10-8-26(9-11-28)31(40)19-24-6-3-5-23(15-24)17-29-20-30(37-22-36-29)18-25-16-27-12-13-34-33(27)35-21-25;1-38(2)16-5-8-31(40)36-25-13-11-23(12-14-25)32(41)37-27-7-4-6-26(19-27)35-30-20-28(33-21-34-30)24-10-9-22-15-17-39(3)29(22)18-24;1-22-16-26(13-14-32-22)29-20-28(33-21-34-29)18-23-6-4-7-24(17-23)19-30(37)25-9-11-27(12-10-25)35-31(38)8-5-15-36(2)3;1-36(2)15-5-9-31(38)35-27-12-10-26(11-13-27)30(37)19-24-7-3-6-23(16-24)17-28-20-29(34-22-33-28)18-25-8-4-14-32-21-25;2*1-35(2)15-5-9-29(37)34-25-12-10-24(11-13-25)28(36)18-23-7-3-6-22(16-23)17-26-19-30(33-21-32-26)38-27-8-4-14-31-20-27;1-35(2)16-4-7-30(37)34-26-10-8-25(9-11-26)29(36)19-23-6-3-5-22(17-23)18-27-20-28(33-21-32-27)24-12-14-31-15-13-24/h3-13,15-16,20-22H,14,17-19H2,1-2H3,(H,34,35)(H,38,41);4-15,17-21H,16H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);4-14,16-17,20-21H,15,18-19H2,1-3H3,(H,35,38);3-14,16,20-22H,15,17-19H2,1-2H3,(H,35,38);2*3-14,16,19-21H,15,17-18H2,1-2H3,(H,34,37);3-15,17,20-21H,16,18-19H2,1-2H3,(H,34,37)/b7-4+;2*8-5+;3*9-5+;7-4+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide has a molecular weight of 3624.40 g/mol, XLogP of 34.60, 73 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(2-methyl-4-pyridinyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(pyridin-3-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-yloxypyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-4-ylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[(6-pyridin-3-ylsulfanylpyrimidin-4-yl)methyl]phenyl]acetyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[4-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyrimidin-4-yl]methyl]phenyl]acetyl]phenyl]but-2-enamide is sourced from PubChem (CID 160789153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).