3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H31ClF2N6O2 — CID 87689009

About 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 87689009) has the molecular formula C25H31ClF2N6O2 and a molecular weight of 521.01 g/mol. Its IUPAC name is 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 87689009
• Molecular Formula: C25H31ClF2N6O2
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.22
• IUPAC Name: 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CN(C)C1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(Cl)cc(F)c(O)c2F)C3)CC1
• InChI: InChI=1S/C25H31ClF2N6O2/c1-32(2)16-9-7-15(8-10-16)30-24-29-12-14-13-33(21-18(26)11-19(27)22(35)20(21)28)25(36)34(23(14)31-24)17-5-3-4-6-17/h11-12,15-17,35H,3-10,13H2,1-2H3,(H,29,30,31)
• InChIKey: ZAZMCNJIUJEYQB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 87689009) is 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CN(C)C1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)N(c2c(Cl)cc(F)c(O)c2F)C3)CC1.

What is the InChIKey of 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZAZMCNJIUJEYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF2N6O2/c1-32(2)16-9-7-15(8-10-16)30-24-29-12-14-13-33(21-18(26)11-19(27)22(35)20(21)28)25(36)34(23(14)31-24)17-5-3-4-6-17/h11-12,15-17,35H,3-10,13H2,1-2H3,(H,29,30,31).

What are the key properties of 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 521.01 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 87689009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).