3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C22H27N5O3S — CID 50923563

IUPAC3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O3S/c1-14(2)24-21-20-17(23-13-26(3)22(20)28)12-16(25-21)15-7-8-18(27-9-5-6-10-27)19(11-15)31(4,29)30/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeyNOVNAOABYJGGMX-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.82
Rot. Bonds5

About 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923563) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923563
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C22H27N5O3S/c1-14(2)24-21-20-17(23-13-26(3)22(20)28)12-16(25-21)15-7-8-18(27-9-5-6-10-27)19(11-15)31(4,29)30/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,24,25)
InChIKeyNOVNAOABYJGGMX-UHFFFAOYSA-N
XLogP2.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50923563) is 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(N3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NOVNAOABYJGGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14(2)24-21-20-17(23-13-26(3)22(20)28)12-16(25-21)15-7-8-18(27-9-5-6-10-27)19(11-15)31(4,29)30/h7-8,11-14H,5-6,9-10H2,1-4H3,(H,24,25).
What are the key properties of 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 441.56 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylsulfonyl-4-pyrrolidin-1-ylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).