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

C30H31ClN8O2 — CID 145438760

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

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438760) has the molecular formula C30H31ClN8O2 and a molecular weight of 571.09 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438760
• Molecular Formula: C30H31ClN8O2
• Molecular Weight: 571.09 g/mol
• Exact Mass: 570.23
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cn4)nc32)nc1
• InChI: InChI=1S/C30H31ClN8O2/c1-19-5-4-6-24(31)27(19)38-18-22-16-34-29(35-25-9-7-21(15-32-25)20-11-13-37(2)14-12-20)36-28(22)39(30(38)40)26-10-8-23(41-3)17-33-26/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,32,34,35,36)
• InChIKey: SUCZLFXVRGPTOI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.09
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438760) is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cn4)nc32)nc1.

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

The InChIKey is SUCZLFXVRGPTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN8O2/c1-19-5-4-6-24(31)27(19)38-18-22-16-34-29(35-25-9-7-21(15-32-25)20-11-13-37(2)14-12-20)36-28(22)39(30(38)40)26-10-8-23(41-3)17-33-26/h4-10,15-17,20H,11-14,18H2,1-3H3,(H,32,34,35,36).

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

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 571.09 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).