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

C26H34ClFN6O3 — CID 18444897

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

3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444897) has the molecular formula C26H34ClFN6O3 and a molecular weight of 533.05 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18444897
• Molecular Formula: C26H34ClFN6O3
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.24
• IUPAC Name: 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(O)c(F)c(N2Cc3cnc(NC4CCC(N(C)C)CC4)nc3N(C3CCCC3)C2=O)c1Cl
• InChI: InChI=1S/C26H34ClFN6O3/c1-32(2)17-10-8-16(9-11-17)30-25-29-13-15-14-33(23-21(27)20(37-3)12-19(35)22(23)28)26(36)34(24(15)31-25)18-6-4-5-7-18/h12-13,16-18,35H,4-11,14H2,1-3H3,(H,29,30,31)
• InChIKey: FPSHKFRURBCKLC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444897) is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

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

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

The InChIKey is FPSHKFRURBCKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClFN6O3/c1-32(2)17-10-8-16(9-11-17)30-25-29-13-15-14-33(23-21(27)20(37-3)12-19(35)22(23)28)26(36)34(24(15)31-25)18-6-4-5-7-18/h12-13,16-18,35H,4-11,14H2,1-3H3,(H,29,30,31).

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

3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 533.05 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-1-cyclopentyl-7-[[4-(dimethylamino)cyclohexyl]amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).