3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C21H23N5O2 — CID 50924116

IUPAC3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N3CCCC3=O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H23N5O2/c1-13(2)23-20-19-17(22-12-25(3)21(19)28)11-16(24-20)14-6-8-15(9-7-14)26-10-4-5-18(26)27/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyLBNAXTGJWSHLMX-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.94
Rot. Bonds4

About 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924116) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50924116
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N3CCCC3=O)cc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H23N5O2/c1-13(2)23-20-19-17(22-12-25(3)21(19)28)11-16(24-20)14-6-8-15(9-7-14)26-10-4-5-18(26)27/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyLBNAXTGJWSHLMX-UHFFFAOYSA-N
XLogP2.94
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50924116) is 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(N3CCCC3=O)cc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is LBNAXTGJWSHLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13(2)23-20-19-17(22-12-25(3)21(19)28)11-16(24-20)14-6-8-15(9-7-14)26-10-4-5-18(26)27/h6-9,11-13H,4-5,10H2,1-3H3,(H,23,24).
What are the key properties of 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 377.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-(2-oxopyrrolidin-1-yl)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).