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

C24H31N5O4S — CID 50923560

IUPAC3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(OCCN3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C24H31N5O4S/c1-16(2)26-23-22-19(25-15-28(3)24(22)30)14-18(27-23)17-7-8-20(21(13-17)34(4,31)32)33-12-11-29-9-5-6-10-29/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27)
InChIKeyZVQPEQKFBUJIEE-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.69
Rot. Bonds8

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

3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923560) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923560
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(OCCN3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C24H31N5O4S/c1-16(2)26-23-22-19(25-15-28(3)24(22)30)14-18(27-23)17-7-8-20(21(13-17)34(4,31)32)33-12-11-29-9-5-6-10-29/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27)
InChIKeyZVQPEQKFBUJIEE-UHFFFAOYSA-N
XLogP2.69
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50923560) is 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(OCCN3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZVQPEQKFBUJIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-16(2)26-23-22-19(25-15-28(3)24(22)30)14-18(27-23)17-7-8-20(21(13-17)34(4,31)32)33-12-11-29-9-5-6-10-29/h7-8,13-16H,5-6,9-12H2,1-4H3,(H,26,27).
What are the key properties of 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 485.61 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-methylsulfonyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).