2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one

C28H33N5O2 — CID 143271670

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2cnc(NC3CC4CCCC4C3)nc2n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C28H33N5O2/c1-18-7-2-3-10-23(18)24-15-21-16-29-28(30-22-13-19-8-6-9-20(19)14-22)31-26(21)33(27(24)35)17-25(34)32-11-4-5-12-32/h2-3,7,10,15-16,19-20,22H,4-6,8-9,11-14,17H2,1H3,(H,29,30,31)
InChIKeyPVYPUKNWKXXNMX-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.38
Rot. Bonds5

About 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one

2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 143271670) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID143271670
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccccc1-c1cc2cnc(NC3CC4CCCC4C3)nc2n(CC(=O)N2CCCC2)c1=O
InChIInChI=1S/C28H33N5O2/c1-18-7-2-3-10-23(18)24-15-21-16-29-28(30-22-13-19-8-6-9-20(19)14-22)31-26(21)33(27(24)35)17-25(34)32-11-4-5-12-32/h2-3,7,10,15-16,19-20,22H,4-6,8-9,11-14,17H2,1H3,(H,29,30,31)
InChIKeyPVYPUKNWKXXNMX-UHFFFAOYSA-N
XLogP4.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

4-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 68738677
(3R)-3-[[6-(2-methylphenyl)-7-oxo-8-[(3R)-oxolan-3-yl]pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 68739676
N-[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylamino)-6-(2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]propanamide;ethane
CID 143271671
2-[(4,4-dihydroxycyclohexyl)amino]-8-methyl-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 59913222
sodium 2-[6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]acetic acid
CID 159289096
ethyl 4-[[6-(2-chlorophenyl)-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 23551832
8-methyl-6-(2-methylphenyl)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162333954
2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
8-methyl-6-(2-methylphenyl)-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 159644051
8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162326219
8-benzyl-6-(2-chlorophenyl)-2-[(4-hydroxycyclohexyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551682
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 143271670) is 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one is Cc1ccccc1-c1cc2cnc(NC3CC4CCCC4C3)nc2n(CC(=O)N2CCCC2)c1=O.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PVYPUKNWKXXNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-18-7-2-3-10-23(18)24-15-21-16-29-28(30-22-13-19-8-6-9-20(19)14-22)31-26(21)33(27(24)35)17-25(34)32-11-4-5-12-32/h2-3,7,10,15-16,19-20,22H,4-6,8-9,11-14,17H2,1H3,(H,29,30,31).
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 471.61 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 143271670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).