3-(buta-1,3-dien-2-ylamino)-4-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-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C89H72N18O5 — CID 157179943

IUPAC3-(buta-1,3-dien-2-ylamino)-4-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-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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.C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cnc5[nH]ccc5c4)n3)cc2)c1
InChIInChI=1S/C34H26N6O2.C28H25N5O.C27H21N7O2/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;1-4-20(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;1-2-24(35)31-22-5-3-4-18(15-22)26(36)32-20-6-8-21(9-7-20)33-27-29-13-11-23(34-27)19-14-17-10-12-28-25(17)30-16-19/h2-21H,1,22H2,(H,36,42)(H,35,37,38);4-15,17-18,31H,1,3,16H2,2H3,(H,32,34);2-16H,1H2,(H,28,30)(H,31,35)(H,32,36)(H,29,33,34)
InChIKeyAOLLHVPIADLFSS-UHFFFAOYSA-N
MW1473.68 g/mol
LogP17.69
Rot. Bonds24

About 3-(buta-1,3-dien-2-ylamino)-4-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-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 157179943) has the molecular formula C89H72N18O5 and a molecular weight of 1473.68 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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID157179943
Molecular FormulaC89H72N18O5
Molecular Weight1473.68 g/mol
Exact Mass1472.59
IUPAC Name3-(buta-1,3-dien-2-ylamino)-4-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-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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.C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cnc5[nH]ccc5c4)n3)cc2)c1
InChIInChI=1S/C34H26N6O2.C28H25N5O.C27H21N7O2/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;1-4-20(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;1-2-24(35)31-22-5-3-4-18(15-22)26(36)32-20-6-8-21(9-7-20)33-27-29-13-11-23(34-27)19-14-17-10-12-28-25(17)30-16-19/h2-21H,1,22H2,(H,36,42)(H,35,37,38);4-15,17-18,31H,1,3,16H2,2H3,(H,32,34);2-16H,1H2,(H,28,30)(H,31,35)(H,32,36)(H,29,33,34)
InChIKeyAOLLHVPIADLFSS-UHFFFAOYSA-N
XLogP17.69
TPSA305.77 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001473.68
LogP ≤ 517.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

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
4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-methyl-1-piperazinyl)ethyl]-1H-pyrrolo-[2,3-b]pyridine-2-carboxamide
CID 46236769
4-[1-ethyl-3-[4-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 46236768
4-[2-methyl-4-[2-oxo-9-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzo[h][1,6]naphthyridin-1-yl]phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56669908
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-3-[6-[(4-pyridin-2-ylphenyl)methylamino]-1H-benzimidazol-2-yl]-1H-indazole-5-carboxamide
CID 136176136
3-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 44158453
3-[[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008860
N-[3-[3-(1H-imidazo[4,5-b]pyridin-2-yl)-1H-indazole-6-carbonyl]phenyl]benzamide
CID 135839317
N-[5-[3-(7-pyridin-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 135987311
4-[(prop-2-enoylamino)methyl]-N-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]benzamide
CID 138491002
(E)-4-(dimethylamino)-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
CID 138491074
N-methyl-3-(prop-2-enoylamino)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
CID 138491127

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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 157179943) is 3-(buta-1,3-dien-2-ylamino)-4-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-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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.C=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cnc5[nH]ccc5c4)n3)cc2)c1.
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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is AOLLHVPIADLFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O2.C28H25N5O.C27H21N7O2/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;1-4-20(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;1-2-24(35)31-22-5-3-4-18(15-22)26(36)32-20-6-8-21(9-7-20)33-27-29-13-11-23(34-27)19-14-17-10-12-28-25(17)30-16-19/h2-21H,1,22H2,(H,36,42)(H,35,37,38);4-15,17-18,31H,1,3,16H2,2H3,(H,32,34);2-16H,1H2,(H,28,30)(H,31,35)(H,32,36)(H,29,33,34).
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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 1473.68 g/mol, XLogP of 17.69, 24 rotatable bonds, 8 hydrogen bond donors, and 18 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-(2-oxobut-3-enyl)-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide;3-(prop-2-enoylamino)-N-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 157179943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).