7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C24H30ClFN6O3 — CID 18444862

About 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444862) has the molecular formula C24H30ClFN6O3 and a molecular weight of 504.99 g/mol. Its IUPAC name is 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18444862
• Molecular Formula: C24H30ClFN6O3
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.21
• IUPAC Name: 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1Cl
• InChI: InChI=1S/C24H30ClFN6O3/c1-35-18-10-17(33)20(26)21(19(18)25)31-12-13-11-28-23(29-15-8-6-14(27)7-9-15)30-22(13)32(24(31)34)16-4-2-3-5-16/h10-11,14-16,33H,2-9,12,27H2,1H3,(H,28,29,30)
• InChIKey: WCGMVODHCIOEBU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444862) is 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(N)CC4)nc3N(C3CCCC3)C2=O)c1Cl.

What is the InChIKey of 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is WCGMVODHCIOEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN6O3/c1-35-18-10-17(33)20(26)21(19(18)25)31-12-13-11-28-23(29-15-8-6-14(27)7-9-15)30-22(13)32(24(31)34)16-4-2-3-5-16/h10-11,14-16,33H,2-9,12,27H2,1H3,(H,28,29,30).

What are the key properties of 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 504.99 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-aminocyclohexyl)amino]-3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).