7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C23H29N5O4S — CID 50923975

About 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923975) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 50923975
• Molecular Formula: C23H29N5O4S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.19
• IUPAC Name: 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
• SMILES: CC(C)Nc1nc(-c2ccc(N3CC[C@@H](CO)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
• InChI: InChI=1S/C23H29N5O4S/c1-14(2)25-22-21-18(24-13-27(3)23(21)30)10-17(26-22)16-5-6-19(20(9-16)33(4,31)32)28-8-7-15(11-28)12-29/h5-6,9-10,13-15,29H,7-8,11-12H2,1-4H3,(H,25,26)/t15-/m1/s1
• InChIKey: NBJAILNNZOAXSD-OAHLLOKOSA-N
• XLogP: 2.04
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50923975) is 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(N3CC[C@@H](CO)C3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.

What is the InChIKey of 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is NBJAILNNZOAXSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-14(2)25-22-21-18(24-13-27(3)23(21)30)10-17(26-22)16-5-6-19(20(9-16)33(4,31)32)28-8-7-15(11-28)12-29/h5-6,9-10,13-15,29H,7-8,11-12H2,1-4H3,(H,25,26)/t15-/m1/s1.

What are the key properties of 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?

7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 471.58 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylphenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).