2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one

C29H38N6O2 — CID 150961435

IUPAC2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC/C=C/C(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n(CC(C)(C)C)c4n3)cc2)CC1
InChIInChI=1S/C29H38N6O2/c1-6-7-25(36)34-16-14-33(15-17-34)19-22-8-10-23(11-9-22)21(2)31-28-30-18-24-12-13-26(37)35(27(24)32-28)20-29(3,4)5/h6-13,18,21H,14-17,19-20H2,1-5H3,(H,30,31,32)/b7-6+/t21-/m0/s1
InChIKeyLMEIWCYTWIWWBS-BXKJMJEDSA-N
MW502.66 g/mol
LogP4.23
Rot. Bonds7

About 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one

2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 150961435) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID150961435
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one
SMILESC/C=C/C(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n(CC(C)(C)C)c4n3)cc2)CC1
InChIInChI=1S/C29H38N6O2/c1-6-7-25(36)34-16-14-33(15-17-34)19-22-8-10-23(11-9-22)21(2)31-28-30-18-24-12-13-26(37)35(27(24)32-28)20-29(3,4)5/h6-13,18,21H,14-17,19-20H2,1-5H3,(H,30,31,32)/b7-6+/t21-/m0/s1
InChIKeyLMEIWCYTWIWWBS-BXKJMJEDSA-N
XLogP4.23
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

N-cyclohexyl-4-[(1S)-1-[[8-(2,2-dimethylpropyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]benzamide
CID 150812735
8-ethyl-2-[[(1S)-1-[4-[[(2R)-2-propan-2-yl-4-prop-1-enylpiperazin-1-yl]methyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 175513346
8-ethyl-2-[[(1S)-1-[4-[[(2S)-2-propan-2-yl-4-prop-1-enylpiperazin-1-yl]methyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 175513361
methyl 4-[(1S)-1-[(8-benzyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]benzoate
CID 150217004
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 151367866
8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 151572744
1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540353
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-(cyclopropylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 150995646
4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507547
ethyl 2-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propanoate
CID 151385279
4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507696
tert-butyl 4-[[4-[1-[(1-ethyl-2-oxo-4H-pyrimido[4,5-d][1,3]oxazin-7-yl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540328

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one (CID 150961435) is 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one is C/C=C/C(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n(CC(C)(C)C)c4n3)cc2)CC1.
What is the InChIKey of 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LMEIWCYTWIWWBS-BXKJMJEDSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-6-7-25(36)34-16-14-33(15-17-34)19-22-8-10-23(11-9-22)21(2)31-28-30-18-24-12-13-26(37)35(27(24)32-28)20-29(3,4)5/h6-13,18,21H,14-17,19-20H2,1-5H3,(H,30,31,32)/b7-6+/t21-/m0/s1.
What are the key properties of 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one?
2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 502.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[4-[[4-[(E)-but-2-enoyl]piperazin-1-yl]methyl]phenyl]ethyl]amino]-8-(2,2-dimethylpropyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 150961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).