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

C31H31F6N9O — CID 176901093

IUPAC5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ncnc(C2CC2)c1-c1nc(N(CC(F)(F)F)C(C)c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2nn(C)cc2n1
InChIInChI=1S/C31H31F6N9O/c1-16(2)45-13-22(31(35,36)37)41-27(45)20-10-6-18(7-11-20)17(3)46(14-30(32,33)34)28-25-21(12-44(4)43-25)40-26(42-28)23-24(19-8-9-19)38-15-39-29(23)47-5/h6-7,10-13,15-17,19H,8-9,14H2,1-5H3
InChIKeyBBNVIOIBDOIBRT-UHFFFAOYSA-N
MW659.64 g/mol
LogP7.30
Rot. Bonds9

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

5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 176901093) has the molecular formula C31H31F6N9O and a molecular weight of 659.64 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID176901093
Molecular FormulaC31H31F6N9O
Molecular Weight659.64 g/mol
Exact Mass659.26
IUPAC Name5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ncnc(C2CC2)c1-c1nc(N(CC(F)(F)F)C(C)c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2nn(C)cc2n1
InChIInChI=1S/C31H31F6N9O/c1-16(2)45-13-22(31(35,36)37)41-27(45)20-10-6-18(7-11-20)17(3)46(14-30(32,33)34)28-25-21(12-44(4)43-25)40-26(42-28)23-24(19-8-9-19)38-15-39-29(23)47-5/h6-7,10-13,15-17,19H,8-9,14H2,1-5H3
InChIKeyBBNVIOIBDOIBRT-UHFFFAOYSA-N
XLogP7.30
TPSA99.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine (CID 176901093) is 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine is COc1ncnc(C2CC2)c1-c1nc(N(CC(F)(F)F)C(C)c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2nn(C)cc2n1.
What is the InChIKey of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is BBNVIOIBDOIBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N9O/c1-16(2)45-13-22(31(35,36)37)41-27(45)20-10-6-18(7-11-20)17(3)46(14-30(32,33)34)28-25-21(12-44(4)43-25)40-26(42-28)23-24(19-8-9-19)38-15-39-29(23)47-5/h6-7,10-13,15-17,19H,8-9,14H2,1-5H3.
What are the key properties of 5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 659.64 g/mol, XLogP of 7.30, 9 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)-2-methyl-N-[1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-N-(2,2,2-trifluoroethyl)pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 176901093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).