7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H32Cl2N6O3 — CID 129167710

About 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 129167710) has the molecular formula C25H32Cl2N6O3 and a molecular weight of 535.48 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 129167710
• Molecular Formula: C25H32Cl2N6O3
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.19
• IUPAC Name: 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(N[C@@H]4CC(C5CCC5)CC[C@@H]4N)nc3N(C)C2=O)c1Cl
• InChI: InChI=1S/C25H32Cl2N6O3/c1-32-23-15(12-33(25(32)34)22-20(26)18(35-2)10-19(36-3)21(22)27)11-29-24(31-23)30-17-9-14(7-8-16(17)28)13-5-4-6-13/h10-11,13-14,16-17H,4-9,12,28H2,1-3H3,(H,29,30,31)/t14?,16-,17+/m0/s1
• InChIKey: JHHPTRJWVCAKJO-MWSTZMHHSA-N
• XLogP: 5.09
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 129167710) is 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(N[C@@H]4CC(C5CCC5)CC[C@@H]4N)nc3N(C)C2=O)c1Cl.

What is the InChIKey of 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is JHHPTRJWVCAKJO-MWSTZMHHSA-N. The full InChI is InChI=1S/C25H32Cl2N6O3/c1-32-23-15(12-33(25(32)34)22-20(26)18(35-2)10-19(36-3)21(22)27)11-29-24(31-23)30-17-9-14(7-8-16(17)28)13-5-4-6-13/h10-11,13-14,16-17H,4-9,12,28H2,1-3H3,(H,29,30,31)/t14?,16-,17+/m0/s1.

What are the key properties of 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 535.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 129167710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).