9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one

C25H22F3N7O2 — CID 129140272

IUPAC9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C25H22F3N7O2/c1-14(2)21-17(5-4-10-29-21)22-30-12-18-23(32-22)34(24(36)31-18)13-15-6-8-16(9-7-15)35-20(37-3)11-19(33-35)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,31,36)
InChIKeyIUDPFEVYFUCUBW-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.57
Rot. Bonds6

About 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one

9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (PubChem CID 129140272) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
PubChem CID129140272
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C25H22F3N7O2/c1-14(2)21-17(5-4-10-29-21)22-30-12-18-23(32-22)34(24(36)31-18)13-15-6-8-16(9-7-15)35-20(37-3)11-19(33-35)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,31,36)
InChIKeyIUDPFEVYFUCUBW-UHFFFAOYSA-N
XLogP4.57
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one (CID 129140272) is 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is COc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
The InChIKey is IUDPFEVYFUCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-14(2)21-17(5-4-10-29-21)22-30-12-18-23(32-22)34(24(36)31-18)13-15-6-8-16(9-7-15)35-20(37-3)11-19(33-35)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,31,36).
What are the key properties of 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one?
9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one has a molecular weight of 509.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129140272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).