5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine

C30H29F6N9O — CID 176901048

About 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 176901048) has the molecular formula C30H29F6N9O and a molecular weight of 645.61 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine
• PubChem CID: 176901048
• Molecular Formula: C30H29F6N9O
• Molecular Weight: 645.61 g/mol
• Exact Mass: 645.24
• IUPAC Name: 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine
• SMILES: COc1ncnc(C2CC2)c1-c1nc(N(C)C(c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)C(F)(F)F)c2nn(C)cc2n1
• InChI: InChI=1S/C30H29F6N9O/c1-15(2)45-13-20(29(31,32)33)40-26(45)18-10-8-17(9-11-18)24(30(34,35)36)44(4)27-23-19(12-43(3)42-23)39-25(41-27)21-22(16-6-7-16)37-14-38-28(21)46-5/h8-16,24H,6-7H2,1-5H3
• InChIKey: RZMUHTMNTDAJLX-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 99.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine?

The IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine (CID 176901048) is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine.

What is the SMILES notation for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine?

The canonical SMILES for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine is COc1ncnc(C2CC2)c1-c1nc(N(C)C(c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)C(F)(F)F)c2nn(C)cc2n1.

What is the InChIKey of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine?

The InChIKey is RZMUHTMNTDAJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N9O/c1-15(2)45-13-20(29(31,32)33)40-26(45)18-10-8-17(9-11-18)24(30(34,35)36)44(4)27-23-19(12-43(3)42-23)39-25(41-27)21-22(16-6-7-16)37-14-38-28(21)46-5/h8-16,24H,6-7H2,1-5H3.

What are the key properties of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine?

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 645.61 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-N,2-dimethyl-N-[2,2,2-trifluoro-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 176901048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).