1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione

C25H23N5O3 — CID 125002688

IUPAC1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@H]3CCN(C(=O)c4cccnc4)C3)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H23N5O3/c1-28-24(32)20-9-10-21(19-11-13-29(16-19)23(31)18-8-5-12-26-14-18)27-22(20)30(25(28)33)15-17-6-3-2-4-7-17/h2-10,12,14,19H,11,13,15-16H2,1H3/t19-/m0/s1
InChIKeySMHJEZJPTRMZBY-IBGZPJMESA-N
MW441.49 g/mol
LogP2.17
Rot. Bonds4

About 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione

1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 125002688) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID125002688
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc([C@H]3CCN(C(=O)c4cccnc4)C3)nc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H23N5O3/c1-28-24(32)20-9-10-21(19-11-13-29(16-19)23(31)18-8-5-12-26-14-18)27-22(20)30(25(28)33)15-17-6-3-2-4-7-17/h2-10,12,14,19H,11,13,15-16H2,1H3/t19-/m0/s1
InChIKeySMHJEZJPTRMZBY-IBGZPJMESA-N
XLogP2.17
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3S)-1-benzoylpyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 124978988
1-benzyl-3-methyl-7-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 92630867
1,3-dimethyl-7-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 127252071
1,3-dimethyl-7-[(2R)-4-(pyridine-3-carbonyl)morpholin-2-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 125011324
1,3-dimethyl-7-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 127252066
1,3-dimethyl-7-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 127251304
N-[4-[(3S)-3-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 124956301
N-[4-[(3R)-3-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 124956302
7-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 124962993
[(3S)-3-(6-benzyl-2-pyridinyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95809449
1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948346
1,3-dimethyl-7-[(3R)-1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 124987444

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 125002688) is 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2ccc([C@H]3CCN(C(=O)c4cccnc4)C3)nc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SMHJEZJPTRMZBY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23N5O3/c1-28-24(32)20-9-10-21(19-11-13-29(16-19)23(31)18-8-5-12-26-14-18)27-22(20)30(25(28)33)15-17-6-3-2-4-7-17/h2-10,12,14,19H,11,13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione?
1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 441.49 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 125002688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).