3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C29H29ClN8O3 — CID 164760265

About 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 164760265) has the molecular formula C29H29ClN8O3 and a molecular weight of 573.06 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 164760265
• Molecular Formula: C29H29ClN8O3
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.21
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCC(O)CC5)nc4)nc32)nc1
• InChI: InChI=1S/C29H29ClN8O3/c1-18-4-3-5-23(30)26(18)37-17-19-14-33-28(34-20-6-8-24(31-15-20)36-12-10-21(39)11-13-36)35-27(19)38(29(37)40)25-9-7-22(41-2)16-32-25/h3-9,14-16,21,39H,10-13,17H2,1-2H3,(H,33,34,35)
• InChIKey: WYIVSHZRFSYSKF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 164760265) is 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCC(O)CC5)nc4)nc32)nc1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is WYIVSHZRFSYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O3/c1-18-4-3-5-23(30)26(18)37-17-19-14-33-28(34-20-6-8-24(31-15-20)36-12-10-21(39)11-13-36)35-27(19)38(29(37)40)25-9-7-22(41-2)16-32-25/h3-9,14-16,21,39H,10-13,17H2,1-2H3,(H,33,34,35).

What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 573.06 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-7-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 164760265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).