4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one

C120H131N31O7 — CID 157468516

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(CN2CCCC(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)C2)cc1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)c1.CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCN(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1
InChIInChI=1S/C31H29N7O2.C30H34N8O2.C30H35N7O.C29H33N9O2/c1-38(2)13-5-10-27(39)15-21-6-3-7-23(14-21)31(40)37-26-9-4-8-25(17-26)36-29-18-28(34-20-35-29)24-16-22-11-12-32-30(22)33-19-24;1-38(2)14-4-7-28(39)36-23-10-8-20(9-11-23)30(40)37-25-6-3-5-24(16-25)35-27-17-26(33-19-34-27)22-15-21-12-13-31-29(21)32-18-22;1-36(2)13-4-6-27(38)15-22-7-9-23(10-8-22)19-37-14-3-5-26(20-37)35-29-17-28(33-21-34-29)25-16-24-11-12-31-30(24)32-18-25;1-37(2)12-4-7-27(39)35-22-9-13-38(14-10-22)29(40)36-24-6-3-5-23(16-24)34-26-17-25(32-19-33-26)21-15-20-8-11-30-28(20)31-18-21/h3-12,14,16-20H,13,15H2,1-2H3,(H,32,33)(H,37,40)(H,34,35,36);3-7,12-13,15-20,23H,8-11,14H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35);4,6-12,16-18,21,26H,3,5,13-15,19-20H2,1-2H3,(H,31,32)(H,33,34,35);3-8,11,15-19,22H,9-10,12-14H2,1-2H3,(H,30,31)(H,35,39)(H,36,40)(H,32,33,34)/b10-5+;7-4+;6-4+;7-4+
InChIKeyBUTFZCPUARUKDY-ASIVFXNLSA-N
MW2119.58 g/mol
LogP18.06
Rot. Bonds37

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one (PubChem CID 157468516) has the molecular formula C120H131N31O7 and a molecular weight of 2119.58 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one
PubChem CID157468516
Molecular FormulaC120H131N31O7
Molecular Weight2119.58 g/mol
Exact Mass2118.08
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(CN2CCCC(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)C2)cc1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)c1.CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCN(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1
InChIInChI=1S/C31H29N7O2.C30H34N8O2.C30H35N7O.C29H33N9O2/c1-38(2)13-5-10-27(39)15-21-6-3-7-23(14-21)31(40)37-26-9-4-8-25(17-26)36-29-18-28(34-20-35-29)24-16-22-11-12-32-30(22)33-19-24;1-38(2)14-4-7-28(39)36-23-10-8-20(9-11-23)30(40)37-25-6-3-5-24(16-25)35-27-17-26(33-19-34-27)22-15-21-12-13-31-29(21)32-18-22;1-36(2)13-4-6-27(38)15-22-7-9-23(10-8-22)19-37-14-3-5-26(20-37)35-29-17-28(33-21-34-29)25-16-24-11-12-31-30(24)32-18-25;1-37(2)12-4-7-27(39)35-22-9-13-38(14-10-22)29(40)36-24-6-3-5-23(16-24)34-26-17-25(32-19-33-26)21-15-20-8-11-30-28(20)31-18-21/h3-12,14,16-20H,13,15H2,1-2H3,(H,32,33)(H,37,40)(H,34,35,36);3-7,12-13,15-20,23H,8-11,14H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35);4,6-12,16-18,21,26H,3,5,13-15,19-20H2,1-2H3,(H,31,32)(H,33,34,35);3-8,11,15-19,22H,9-10,12-14H2,1-2H3,(H,30,31)(H,35,39)(H,36,40)(H,32,33,34)/b10-5+;7-4+;6-4+;7-4+
InChIKeyBUTFZCPUARUKDY-ASIVFXNLSA-N
XLogP18.06
TPSA465.04 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002119.58
LogP ≤ 518.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

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-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]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

Related Compounds

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide
CID 134451943
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide
CID 134451952
4-[2-[4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177641827
4-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177643833
4-[2-[4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644019
4-[2-[4-[1-[[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644627
4-[2-[4-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177644647
4-[2-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177645056
4-[2-[4-[1-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177645304
4-[2-[4-[4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]ethyl]piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177645351
4-[2-[4-[1-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]azetidin-3-yl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177648481
4-[2-[4-[1-[1-[1-[4-[(2,6-dioxopiperidin-3-yl)carbamoyl]phenyl]piperidine-4-carbonyl]azetidin-3-yl]piperidin-4-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N,N,2-trimethylbenzamide
CID 177649193

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one (CID 157468516) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1ccc(CN2CCCC(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)C2)cc1.CN(C)C/C=C/C(=O)Cc1cccc(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)c1.CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.CN(C)C/C=C/C(=O)NC1CCN(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one?
The InChIKey is BUTFZCPUARUKDY-ASIVFXNLSA-N. The full InChI is InChI=1S/C31H29N7O2.C30H34N8O2.C30H35N7O.C29H33N9O2/c1-38(2)13-5-10-27(39)15-21-6-3-7-23(14-21)31(40)37-26-9-4-8-25(17-26)36-29-18-28(34-20-35-29)24-16-22-11-12-32-30(22)33-19-24;1-38(2)14-4-7-28(39)36-23-10-8-20(9-11-23)30(40)37-25-6-3-5-24(16-25)35-27-17-26(33-19-34-27)22-15-21-12-13-31-29(21)32-18-22;1-36(2)13-4-6-27(38)15-22-7-9-23(10-8-22)19-37-14-3-5-26(20-37)35-29-17-28(33-21-34-29)25-16-24-11-12-31-30(24)32-18-25;1-37(2)12-4-7-27(39)35-22-9-13-38(14-10-22)29(40)36-24-6-3-5-23(16-24)34-26-17-25(32-19-33-26)21-15-20-8-11-30-28(20)31-18-21/h3-12,14,16-20H,13,15H2,1-2H3,(H,32,33)(H,37,40)(H,34,35,36);3-7,12-13,15-20,23H,8-11,14H2,1-2H3,(H,31,32)(H,36,39)(H,37,40)(H,33,34,35);4,6-12,16-18,21,26H,3,5,13-15,19-20H2,1-2H3,(H,31,32)(H,33,34,35);3-8,11,15-19,22H,9-10,12-14H2,1-2H3,(H,30,31)(H,35,39)(H,36,40)(H,32,33,34)/b10-5+;7-4+;6-4+;7-4+.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one has a molecular weight of 2119.58 g/mol, XLogP of 18.06, 37 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]cyclohexane-1-carboxamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]piperidine-1-carboxamide;3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]benzamide;(E)-5-(dimethylamino)-1-[4-[[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenyl]pent-3-en-2-one is sourced from PubChem (CID 157468516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).