3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C122H111N23O7 — CID 158710850

IUPAC3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESC=CC(=C)Nc1cc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)ccc1C.C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.Cc1ccc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)cc1NC(=O)/C=C/CN(C)C.Cc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1ccc(Cc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C34H26N6O2.2C30H30N6O2.C28H25N5O/c1-2-28(41)22-23-9-8-12-25(21-23)33(42)36-26-14-16-27(17-15-26)37-34-35-19-18-29(38-34)31-30-13-6-7-20-40(30)39-32(31)24-10-4-3-5-11-24;1-21-8-11-23(19-27(21)35-29(37)7-5-17-36(2)3)30(38)33-25-12-9-22(10-13-25)18-28-32-16-14-26(34-28)24-6-4-15-31-20-24;1-21-8-11-25(33-29(37)7-5-17-36(2)3)19-26(21)30(38)34-24-12-9-22(10-13-24)18-28-32-16-14-27(35-28)23-6-4-15-31-20-23;1-4-20(3)31-26-17-22(10-7-19(26)2)28(34)32-24-11-8-21(9-12-24)16-27-30-15-13-25(33-27)23-6-5-14-29-18-23/h2-21H,1,22H2,(H,36,42)(H,35,37,38);4-16,19-20H,17-18H2,1-3H3,(H,33,38)(H,35,37);4-16,19-20H,17-18H2,1-3H3,(H,33,37)(H,34,38);4-15,17-18,31H,1,3,16H2,2H3,(H,32,34)/b;2*7-5+;
InChIKeyIIRSLBHWEWTUBE-QHOGKXMXSA-N
MW2011.38 g/mol
LogP22.05
Rot. Bonds35

About 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 158710850) has the molecular formula C122H111N23O7 and a molecular weight of 2011.38 g/mol. Its IUPAC name is 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID158710850
Molecular FormulaC122H111N23O7
Molecular Weight2011.38 g/mol
Exact Mass2009.90
IUPAC Name3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESC=CC(=C)Nc1cc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)ccc1C.C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.Cc1ccc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)cc1NC(=O)/C=C/CN(C)C.Cc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1ccc(Cc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C34H26N6O2.2C30H30N6O2.C28H25N5O/c1-2-28(41)22-23-9-8-12-25(21-23)33(42)36-26-14-16-27(17-15-26)37-34-35-19-18-29(38-34)31-30-13-6-7-20-40(30)39-32(31)24-10-4-3-5-11-24;1-21-8-11-23(19-27(21)35-29(37)7-5-17-36(2)3)30(38)33-25-12-9-22(10-13-25)18-28-32-16-14-26(34-28)24-6-4-15-31-20-24;1-21-8-11-25(33-29(37)7-5-17-36(2)3)19-26(21)30(38)34-24-12-9-22(10-13-24)18-28-32-16-14-27(35-28)23-6-4-15-31-20-23;1-4-20(3)31-26-17-22(10-7-19(26)2)28(34)32-24-11-8-21(9-12-24)16-27-30-15-13-25(33-27)23-6-5-14-29-18-23/h2-21H,1,22H2,(H,36,42)(H,35,37,38);4-16,19-20H,17-18H2,1-3H3,(H,33,38)(H,35,37);4-16,19-20H,17-18H2,1-3H3,(H,33,37)(H,34,38);4-15,17-18,31H,1,3,16H2,2H3,(H,32,34)/b;2*7-5+;
InChIKeyIIRSLBHWEWTUBE-QHOGKXMXSA-N
XLogP22.05
TPSA381.30 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002011.38
LogP ≤ 522.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

6-(6-(4-(2-(2-(Adamantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide
CID 139211327
Gsk 343
CID 71268957
Unc1999
CID 72551585
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 57340689
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
2,6-difluoro-N-[3-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529245
2,6-difluoro-N-[3-[3-[2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529277
19-Methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
CID 46836784
1-(1-methylethyl)-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydro-3-pyridinyl)methyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 53492732
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 67466175
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indazole-4-carboxamide
CID 118133664
Ezh2-IN-14
CID 139211326

Frequently Asked Questions

What is the IUPAC name of 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 158710850) is 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is C=CC(=C)Nc1cc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)ccc1C.C=CC(=O)Cc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.Cc1ccc(C(=O)Nc2ccc(Cc3nccc(-c4cccnc4)n3)cc2)cc1NC(=O)/C=C/CN(C)C.Cc1ccc(NC(=O)/C=C/CN(C)C)cc1C(=O)Nc1ccc(Cc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is IIRSLBHWEWTUBE-QHOGKXMXSA-N. The full InChI is InChI=1S/C34H26N6O2.2C30H30N6O2.C28H25N5O/c1-2-28(41)22-23-9-8-12-25(21-23)33(42)36-26-14-16-27(17-15-26)37-34-35-19-18-29(38-34)31-30-13-6-7-20-40(30)39-32(31)24-10-4-3-5-11-24;1-21-8-11-23(19-27(21)35-29(37)7-5-17-36(2)3)30(38)33-25-12-9-22(10-13-25)18-28-32-16-14-26(34-28)24-6-4-15-31-20-24;1-21-8-11-25(33-29(37)7-5-17-36(2)3)19-26(21)30(38)34-24-12-9-22(10-13-24)18-28-32-16-14-27(35-28)23-6-4-15-31-20-23;1-4-20(3)31-26-17-22(10-7-19(26)2)28(34)32-24-11-8-21(9-12-24)16-27-30-15-13-25(33-27)23-6-5-14-29-18-23/h2-21H,1,22H2,(H,36,42)(H,35,37,38);4-16,19-20H,17-18H2,1-3H3,(H,33,38)(H,35,37);4-16,19-20H,17-18H2,1-3H3,(H,33,37)(H,34,38);4-15,17-18,31H,1,3,16H2,2H3,(H,32,34)/b;2*7-5+;.
What are the key properties of 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 2011.38 g/mol, XLogP of 22.05, 35 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(buta-1,3-dien-2-ylamino)-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]benzamide;3-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 158710850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).