N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one

C185H185N45O14 — CID 157257836

IUPACN-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)CC1CCC(NC(=O)Cc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)Cc1ccc(C(=O)Cc2ccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)cc2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5nn(C)cc5c4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)nc(N)n3)c2)cc1.COc1ccc(Oc2cc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)cn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1
InChIInChI=1S/C32H37N7O2.C32H30N6O2.2C31H30N8O2.C30H29N9O2.C29H29N7O4/c1-39(2)14-4-7-28(40)16-22-8-10-26(11-9-22)38-31(41)17-23-5-3-6-27(15-23)37-30-19-29(35-21-36-30)25-18-24-12-13-33-32(24)34-20-25;1-38(2)15-3-4-28(39)16-22-5-9-24(10-6-22)30(40)17-23-7-11-27(12-8-23)37-31-19-29(35-21-36-31)26-18-25-13-14-33-32(25)34-20-26;1-38(2)15-5-8-30(40)35-24-12-9-21(10-13-24)31(41)36-26-7-4-6-25(17-26)34-29-18-28(32-20-33-29)22-11-14-27-23(16-22)19-39(3)37-27;1-20-6-9-25(37-31(41)21-7-10-24(11-8-21)36-29(40)5-4-14-39(2)3)16-26(20)38-28-17-27(34-19-35-28)23-15-22-12-13-32-30(22)33-18-23;1-39(2)14-4-7-27(40)35-22-10-8-19(9-11-22)29(41)36-24-6-3-5-23(16-24)34-26-17-25(37-30(31)38-26)21-15-20-12-13-32-28(20)33-18-21;1-36(2)15-5-8-26(37)34-21-11-9-20(10-12-21)29(38)35-23-7-4-6-22(16-23)33-25-17-28(32-19-31-25)40-24-13-14-27(39-3)30-18-24/h3-7,12-13,15,18-22,26H,8-11,14,16-17H2,1-2H3,(H,33,34)(H,38,41)(H,35,36,37);3-14,18-21H,15-17H2,1-2H3,(H,33,34)(H,35,36,37);4-14,16-20H,15H2,1-3H3,(H,35,40)(H,36,41)(H,32,33,34);4-13,15-19H,14H2,1-3H3,(H,32,33)(H,36,40)(H,37,41)(H,34,35,38);3-13,15-18H,14H2,1-2H3,(H,32,33)(H,35,40)(H,36,41)(H3,31,34,37,38);4-14,16-19H,15H2,1-3H3,(H,34,37)(H,35,38)(H,31,32,33)/b7-4+;4-3+;8-5+;5-4+;7-4+;8-5+
InChIKeyAXCFVDFTMDNDRY-VTCXBDODSA-N
MW3262.82 g/mol
LogP30.32
Rot. Bonds60

About N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one

N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one (PubChem CID 157257836) has the molecular formula C185H185N45O14 and a molecular weight of 3262.82 g/mol. Its IUPAC name is N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one.

Molecular Properties

Compound NameN-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one
PubChem CID157257836
Molecular FormulaC185H185N45O14
Molecular Weight3262.82 g/mol
Exact Mass3260.51
IUPAC NameN-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)CC1CCC(NC(=O)Cc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)Cc1ccc(C(=O)Cc2ccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)cc2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5nn(C)cc5c4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)nc(N)n3)c2)cc1.COc1ccc(Oc2cc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)cn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1
InChIInChI=1S/C32H37N7O2.C32H30N6O2.2C31H30N8O2.C30H29N9O2.C29H29N7O4/c1-39(2)14-4-7-28(40)16-22-8-10-26(11-9-22)38-31(41)17-23-5-3-6-27(15-23)37-30-19-29(35-21-36-30)25-18-24-12-13-33-32(24)34-20-25;1-38(2)15-3-4-28(39)16-22-5-9-24(10-6-22)30(40)17-23-7-11-27(12-8-23)37-31-19-29(35-21-36-31)26-18-25-13-14-33-32(25)34-20-26;1-38(2)15-5-8-30(40)35-24-12-9-21(10-13-24)31(41)36-26-7-4-6-25(17-26)34-29-18-28(32-20-33-29)22-11-14-27-23(16-22)19-39(3)37-27;1-20-6-9-25(37-31(41)21-7-10-24(11-8-21)36-29(40)5-4-14-39(2)3)16-26(20)38-28-17-27(34-19-35-28)23-15-22-12-13-32-30(22)33-18-23;1-39(2)14-4-7-27(40)35-22-10-8-19(9-11-22)29(41)36-24-6-3-5-23(16-24)34-26-17-25(37-30(31)38-26)21-15-20-12-13-32-28(20)33-18-21;1-36(2)15-5-8-26(37)34-21-11-9-20(10-12-21)29(38)35-23-7-4-6-22(16-23)33-25-17-28(32-19-31-25)40-24-13-14-27(39-3)30-18-24/h3-7,12-13,15,18-22,26H,8-11,14,16-17H2,1-2H3,(H,33,34)(H,38,41)(H,35,36,37);3-14,18-21H,15-17H2,1-2H3,(H,33,34)(H,35,36,37);4-14,16-20H,15H2,1-3H3,(H,35,40)(H,36,41)(H,32,33,34);4-13,15-19H,14H2,1-3H3,(H,32,33)(H,36,40)(H,37,41)(H,34,35,38);3-13,15-18H,14H2,1-2H3,(H,32,33)(H,35,40)(H,36,41)(H3,31,34,37,38);4-14,16-19H,15H2,1-3H3,(H,34,37)(H,35,38)(H,31,32,33)/b7-4+;4-3+;8-5+;5-4+;7-4+;8-5+
InChIKeyAXCFVDFTMDNDRY-VTCXBDODSA-N
XLogP30.32
TPSA749.32 Ų
H-Bond Donors20
H-Bond Acceptors46
Rotatable Bonds60
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003262.82
LogP ≤ 530.32
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one?
The IUPAC name of N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one (CID 157257836) is N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one.
What is the SMILES notation for N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one?
The canonical SMILES for N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one is CN(C)C/C=C/C(=O)CC1CCC(NC(=O)Cc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)Cc1ccc(C(=O)Cc2ccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)cc2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5nn(C)cc5c4)ncn3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)nc(N)n3)c2)cc1.COc1ccc(Oc2cc(Nc3cccc(NC(=O)c4ccc(NC(=O)/C=C/CN(C)C)cc4)c3)ncn2)cn1.Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1.
What is the InChIKey of N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one?
The InChIKey is AXCFVDFTMDNDRY-VTCXBDODSA-N. The full InChI is InChI=1S/C32H37N7O2.C32H30N6O2.2C31H30N8O2.C30H29N9O2.C29H29N7O4/c1-39(2)14-4-7-28(40)16-22-8-10-26(11-9-22)38-31(41)17-23-5-3-6-27(15-23)37-30-19-29(35-21-36-30)25-18-24-12-13-33-32(24)34-20-25;1-38(2)15-3-4-28(39)16-22-5-9-24(10-6-22)30(40)17-23-7-11-27(12-8-23)37-31-19-29(35-21-36-31)26-18-25-13-14-33-32(25)34-20-26;1-38(2)15-5-8-30(40)35-24-12-9-21(10-13-24)31(41)36-26-7-4-6-25(17-26)34-29-18-28(32-20-33-29)22-11-14-27-23(16-22)19-39(3)37-27;1-20-6-9-25(37-31(41)21-7-10-24(11-8-21)36-29(40)5-4-14-39(2)3)16-26(20)38-28-17-27(34-19-35-28)23-15-22-12-13-32-30(22)33-18-23;1-39(2)14-4-7-27(40)35-22-10-8-19(9-11-22)29(41)36-24-6-3-5-23(16-24)34-26-17-25(37-30(31)38-26)21-15-20-12-13-32-28(20)33-18-21;1-36(2)15-5-8-26(37)34-21-11-9-20(10-12-21)29(38)35-23-7-4-6-22(16-23)33-25-17-28(32-19-31-25)40-24-13-14-27(39-3)30-18-24/h3-7,12-13,15,18-22,26H,8-11,14,16-17H2,1-2H3,(H,33,34)(H,38,41)(H,35,36,37);3-14,18-21H,15-17H2,1-2H3,(H,33,34)(H,35,36,37);4-14,16-20H,15H2,1-3H3,(H,35,40)(H,36,41)(H,32,33,34);4-13,15-19H,14H2,1-3H3,(H,32,33)(H,36,40)(H,37,41)(H,34,35,38);3-13,15-18H,14H2,1-2H3,(H,32,33)(H,35,40)(H,36,41)(H3,31,34,37,38);4-14,16-19H,15H2,1-3H3,(H,34,37)(H,35,38)(H,31,32,33)/b7-4+;4-3+;8-5+;5-4+;7-4+;8-5+.
What are the key properties of N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one?
N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one has a molecular weight of 3262.82 g/mol, XLogP of 30.32, 60 rotatable bonds, 20 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-amino-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-[(6-methoxy-3-pyridinyl)oxy]pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(2-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]cyclohexyl]-2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetamide;(E)-5-(dimethylamino)-1-[4-[2-[4-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 157257836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).