4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine

C25H31N7O3S — CID 155541479

About 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine

4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine (PubChem CID 155541479) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine
• PubChem CID: 155541479
• Molecular Formula: C25H31N7O3S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.22
• IUPAC Name: 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine
• SMILES: COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCN(S(C)(=O)=O)CC5)c4)c3C2)cc1C
• InChI: InChI=1S/C25H31N7O3S/c1-17-12-20(14-27-25(17)35-2)31-9-7-22-21(15-31)24(29-16-28-22)18-4-8-26-23(13-18)30-19-5-10-32(11-6-19)36(3,33)34/h4,8,12-14,16,19H,5-7,9-11,15H2,1-3H3,(H,26,30)
• InChIKey: JASKIFALTQJGDY-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 113.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine?

The IUPAC name of 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine (CID 155541479) is 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine.

What is the SMILES notation for 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine?

The canonical SMILES for 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine is COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCN(S(C)(=O)=O)CC5)c4)c3C2)cc1C.

What is the InChIKey of 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine?

The InChIKey is JASKIFALTQJGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-17-12-20(14-27-25(17)35-2)31-9-7-22-21(15-31)24(29-16-28-22)18-4-8-26-23(13-18)30-19-5-10-32(11-6-19)36(3,33)34/h4,8,12-14,16,19H,5-7,9-11,15H2,1-3H3,(H,26,30).

What are the key properties of 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine?

4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine has a molecular weight of 509.64 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyridin-2-amine is sourced from PubChem (CID 155541479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).