5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

C21H25N5O4S — CID 50923835

About 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one

5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923835) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 50923835
• Molecular Formula: C21H25N5O4S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.16
• IUPAC Name: 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one
• SMILES: CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1S(C)(=O)=O
• InChI: InChI=1S/C21H25N5O4S/c1-22-15-5-4-14(8-18(15)31(3,29)30)16-9-17-19(21(28)25(2)12-23-17)20(24-16)26-7-6-13(10-26)11-27/h4-5,8-9,12-13,22,27H,6-7,10-11H2,1-3H3/t13-/m0/s1
• InChIKey: CHXHCAHVYQPKBZ-ZDUSSCGKSA-N
• XLogP: 1.26
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one (CID 50923835) is 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is CNc1ccc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)cc1S(C)(=O)=O.

What is the InChIKey of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is CHXHCAHVYQPKBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-22-15-5-4-14(8-18(15)31(3,29)30)16-9-17-19(21(28)25(2)12-23-17)20(24-16)26-7-6-13(10-26)11-27/h4-5,8-9,12-13,22,27H,6-7,10-11H2,1-3H3/t13-/m0/s1.

What are the key properties of 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one?

5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 443.53 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-7-[4-(methylamino)-3-methylsulfonylphenyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).