4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one

C87H75N13O6 — CID 158554206

IUPAC4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C(=O)Cc2cccc(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CC(=O)Cc1ccc(C(=O)Cc2cccc(Cc3nccc(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C30H24N4O2.C29H28N6O2.C28H23N3O2/c1-2-26(35)15-20-6-8-23(9-7-20)28(36)16-21-4-3-5-22(14-21)17-29-31-13-11-27(34-29)25-18-24-10-12-32-30(24)33-19-25;1-35(2)17-5-9-28(36)32-24-12-10-22(11-13-24)29(37)33-25-8-3-6-21(18-25)19-27-31-16-14-26(34-27)23-7-4-15-30-20-23;1-2-25(32)16-20-8-10-23(11-9-20)27(33)17-21-5-3-6-22(15-21)18-28-30-14-12-26(31-28)24-7-4-13-29-19-24/h2-14,18-19H,1,15-17H2,(H,32,33);3-16,18,20H,17,19H2,1-2H3,(H,32,36)(H,33,37);2-15,19H,1,16-18H2/b;9-5+;
InChIKeyHQBTUJYGKVCITP-XWINNVNBSA-N
MW1398.64 g/mol
LogP14.62
Rot. Bonds27

About 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one

4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one (PubChem CID 158554206) has the molecular formula C87H75N13O6 and a molecular weight of 1398.64 g/mol. Its IUPAC name is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one
PubChem CID158554206
Molecular FormulaC87H75N13O6
Molecular Weight1398.64 g/mol
Exact Mass1397.60
IUPAC Name4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccc(C(=O)Cc2cccc(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CC(=O)Cc1ccc(C(=O)Cc2cccc(Cc3nccc(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C30H24N4O2.C29H28N6O2.C28H23N3O2/c1-2-26(35)15-20-6-8-23(9-7-20)28(36)16-21-4-3-5-22(14-21)17-29-31-13-11-27(34-29)25-18-24-10-12-32-30(24)33-19-25;1-35(2)17-5-9-28(36)32-24-12-10-22(11-13-24)29(37)33-25-8-3-6-21(18-25)19-27-31-16-14-26(34-27)23-7-4-15-30-20-23;1-2-25(32)16-20-8-10-23(11-9-20)27(33)17-21-5-3-6-22(15-21)18-28-30-14-12-26(31-28)24-7-4-13-29-19-24/h2-14,18-19H,1,15-17H2,(H,32,33);3-16,18,20H,17,19H2,1-2H3,(H,32,36)(H,33,37);2-15,19H,1,16-18H2/b;9-5+;
InChIKeyHQBTUJYGKVCITP-XWINNVNBSA-N
XLogP14.62
TPSA261.52 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.64
LogP ≤ 514.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-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-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 72201774
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
4-tert-butyl-N-[[2-methyl-4-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
CID 168277777
2-methyl-N-[4-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 49870935
N-propan-2-yl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]benzamide
CID 57404047
3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 57404048
[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanone
CID 72194923
N-[3-[2-(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 90269565
(E)-4-(dimethylamino)-N-[1-[2-[3-[[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]amino]phenyl]acetyl]piperidin-4-yl]but-2-enamide
CID 124157094
Methuosis inducer 1
CID 138319688
(E)-3-[3-(4-acetylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 142737578
4-[[3-(1H-indole-5-carbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
CID 66763730

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
The IUPAC name of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one (CID 158554206) is 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
The canonical SMILES for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1ccc(C(=O)Cc2cccc(Cc3nccc(-c4cccnc4)n3)c2)cc1.C=CC(=O)Cc1ccc(C(=O)Cc2cccc(Cc3nccc(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nccc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
The InChIKey is HQBTUJYGKVCITP-XWINNVNBSA-N. The full InChI is InChI=1S/C30H24N4O2.C29H28N6O2.C28H23N3O2/c1-2-26(35)15-20-6-8-23(9-7-20)28(36)16-21-4-3-5-22(14-21)17-29-31-13-11-27(34-29)25-18-24-10-12-32-30(24)33-19-25;1-35(2)17-5-9-28(36)32-24-12-10-22(11-13-24)29(37)33-25-8-3-6-21(18-25)19-27-31-16-14-26(34-27)23-7-4-15-30-20-23;1-2-25(32)16-20-8-10-23(11-9-20)27(33)17-21-5-3-6-22(15-21)18-28-30-14-12-26(31-28)24-7-4-13-29-19-24/h2-14,18-19H,1,15-17H2,(H,32,33);3-16,18,20H,17,19H2,1-2H3,(H,32,36)(H,33,37);2-15,19H,1,16-18H2/b;9-5+;.
What are the key properties of 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one?
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one has a molecular weight of 1398.64 g/mol, XLogP of 14.62, 27 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;1-[4-[2-[3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]acetyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 158554206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).