7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C29H30F3N7O2 — CID 166663615

About 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166663615) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 166663615
• Molecular Formula: C29H30F3N7O2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: Cc1ccc(-c2ncc(C3=C(OC(F)(F)F)C=CCC3)[nH]2)cc1N1Cc2cnc(NC3CCCC3)nc2N(C)C1=O
• InChI: InChI=1S/C29H30F3N7O2/c1-17-11-12-18(25-33-15-22(36-25)21-9-5-6-10-24(21)41-29(30,31)32)13-23(17)39-16-19-14-34-27(35-20-7-3-4-8-20)37-26(19)38(2)28(39)40/h6,10-15,20H,3-5,7-9,16H2,1-2H3,(H,33,36)(H,34,35,37)
• InChIKey: FQMVBCGPRVMPJI-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166663615) is 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1ccc(-c2ncc(C3=C(OC(F)(F)F)C=CCC3)[nH]2)cc1N1Cc2cnc(NC3CCCC3)nc2N(C)C1=O.

What is the InChIKey of 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is FQMVBCGPRVMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-17-11-12-18(25-33-15-22(36-25)21-9-5-6-10-24(21)41-29(30,31)32)13-23(17)39-16-19-14-34-27(35-20-7-3-4-8-20)37-26(19)38(2)28(39)40/h6,10-15,20H,3-5,7-9,16H2,1-2H3,(H,33,36)(H,34,35,37).

What are the key properties of 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 565.60 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclopentylamino)-1-methyl-3-[2-methyl-5-[5-[2-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-1H-imidazol-2-yl]phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166663615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).