2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

C26H35N5O2 — CID 124959517

IUPAC2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc([C@H]2CCN(C(=O)c3ccc(N(C)C)cc3)C2)nc2c1CCC(=O)N2CCC(C)C
InChIInChI=1S/C26H35N5O2/c1-17(2)12-15-31-23(32)11-10-22-18(3)27-24(28-25(22)31)20-13-14-30(16-20)26(33)19-6-8-21(9-7-19)29(4)5/h6-9,17,20H,10-16H2,1-5H3/t20-/m0/s1
InChIKeyGNWVCTGKIWQSNI-FQEVSTJZSA-N
MW449.60 g/mol
LogP3.81
Rot. Bonds6

About 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (PubChem CID 124959517) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
PubChem CID124959517
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
SMILESCc1nc([C@H]2CCN(C(=O)c3ccc(N(C)C)cc3)C2)nc2c1CCC(=O)N2CCC(C)C
InChIInChI=1S/C26H35N5O2/c1-17(2)12-15-31-23(32)11-10-22-18(3)27-24(28-25(22)31)20-13-14-30(16-20)26(33)19-6-8-21(9-7-19)29(4)5/h6-9,17,20H,10-16H2,1-5H3/t20-/m0/s1
InChIKeyGNWVCTGKIWQSNI-FQEVSTJZSA-N
XLogP3.81
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249340
4-methyl-8-(3-methylbutyl)-2-[1-(4-pyridin-2-ylbutanoyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249388
2-[1-(1-acetylpiperidin-4-yl)pyrrolidin-2-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110260924
2-[1-[3-(4-fluorophenyl)propanoyl]pyrrolidin-3-yl]-4-methyl-8-(2-methylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249395
2-[1-(4-fluorobenzoyl)piperidin-3-yl]-4,8-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110268450
2-[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-4-methyl-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124949455
4-methyl-2-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]-8-propyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110261168
N,N-diethyl-2-[(2S)-2-[4-methyl-8-(3-methylbutyl)-7-oxo-5,6-dihydropyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetamide
CID 95831231
2-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124982743
4-methyl-8-(2-methylpropyl)-2-[1-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629358
8-(cyclohexylmethyl)-4-methyl-2-[(3S)-1-(1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124978079
2-[(3S)-1-[3-(4-methoxy-N-methylanilino)propanoyl]pyrrolidin-3-yl]-4,8-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 125001382

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one (CID 124959517) is 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is Cc1nc([C@H]2CCN(C(=O)c3ccc(N(C)C)cc3)C2)nc2c1CCC(=O)N2CCC(C)C.
What is the InChIKey of 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GNWVCTGKIWQSNI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-17(2)12-15-31-23(32)11-10-22-18(3)27-24(28-25(22)31)20-13-14-30(16-20)26(33)19-6-8-21(9-7-19)29(4)5/h6-9,17,20H,10-16H2,1-5H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one?
2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one has a molecular weight of 449.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]-4-methyl-8-(3-methylbutyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 124959517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).