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

C28H38N6O — CID 175513346

IUPAC8-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
SMILESCC=CN1CCN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n(CC)c4n3)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C28H38N6O/c1-6-14-32-15-16-33(25(19-32)20(3)4)18-22-8-10-23(11-9-22)21(5)30-28-29-17-24-12-13-26(35)34(7-2)27(24)31-28/h6,8-14,17,20-21,25H,7,15-16,18-19H2,1-5H3,(H,29,30,31)/t21-,25-/m0/s1
InChIKeyXBSBLSAGCJIEPN-OFVILXPXSA-N
MW474.65 g/mol
LogP4.66
Rot. Bonds8

About 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

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 (PubChem CID 175513346) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID175513346
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name8-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
SMILESCC=CN1CCN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n(CC)c4n3)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C28H38N6O/c1-6-14-32-15-16-33(25(19-32)20(3)4)18-22-8-10-23(11-9-22)21(5)30-28-29-17-24-12-13-26(35)34(7-2)27(24)31-28/h6,8-14,17,20-21,25H,7,15-16,18-19H2,1-5H3,(H,29,30,31)/t21-,25-/m0/s1
InChIKeyXBSBLSAGCJIEPN-OFVILXPXSA-N
XLogP4.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
8-cyclopropyl-2-[1-[4-[1-(4-prop-1-enylpiperazin-1-yl)propyl]phenyl]ethylamino]pyrido[2,3-d]pyrimidin-7-one
CID 175513356
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
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-(cyclopropylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 150995646
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 151367866
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-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 151203060
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
2-(benzylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 5330204
N-cyclohexyl-4-[(1S)-1-[[8-(2,2-dimethylpropyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]benzamide
CID 150812735
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
2-fluoro-4-[(1S)-1-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]ethyl]-N-(1-prop-1-enylpiperidin-4-yl)benzamide
CID 175513354

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC=CN1CCN(Cc2ccc([C@H](C)Nc3ncc4ccc(=O)n(CC)c4n3)cc2)[C@H](C(C)C)C1.
What is the InChIKey of 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?
The InChIKey is XBSBLSAGCJIEPN-OFVILXPXSA-N. The full InChI is InChI=1S/C28H38N6O/c1-6-14-32-15-16-33(25(19-32)20(3)4)18-22-8-10-23(11-9-22)21(5)30-28-29-17-24-12-13-26(35)34(7-2)27(24)31-28/h6,8-14,17,20-21,25H,7,15-16,18-19H2,1-5H3,(H,29,30,31)/t21-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.65 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175513346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).