2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C36H39N7O2 — CID 71249900

About 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249900) has the molecular formula C36H39N7O2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 71249900
• Molecular Formula: C36H39N7O2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.32
• IUPAC Name: 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1nc(-c2ccncc2)ccc1-c1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(CC2CCOCC2)c1=O
• InChI: InChI=1S/C36H39N7O2/c1-24-31(7-8-33(39-24)28-9-15-37-16-10-28)32-21-29-22-38-36(41-34(29)43(35(32)44)23-25-13-19-45-20-14-25)40-30-5-3-26(4-6-30)27-11-17-42(2)18-12-27/h3-10,15-16,21-22,25,27H,11-14,17-20,23H2,1-2H3,(H,38,40,41)
• InChIKey: RNRAAAZLZVZCRI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 71249900) is 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is Cc1nc(-c2ccncc2)ccc1-c1cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc2n(CC2CCOCC2)c1=O.

What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RNRAAAZLZVZCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O2/c1-24-31(7-8-33(39-24)28-9-15-37-16-10-28)32-21-29-22-38-36(41-34(29)43(35(32)44)23-25-13-19-45-20-14-25)40-30-5-3-26(4-6-30)27-11-17-42(2)18-12-27/h3-10,15-16,21-22,25,27H,11-14,17-20,23H2,1-2H3,(H,38,40,41).

What are the key properties of 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 601.76 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-methylpiperidin-4-yl)anilino]-6-(2-methyl-6-pyridin-4-yl-3-pyridinyl)-8-(oxan-4-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).