2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

C26H22F3N7O2 — CID 129139924

IUPAC2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4OCC4CC4)nc32)cc1
InChIInChI=1S/C26H22F3N7O2/c1-35-13-20(26(27,28)29)33-22(35)17-8-6-15(7-9-17)12-36-23-19(32-25(36)37)11-31-21(34-23)18-3-2-10-30-24(18)38-14-16-4-5-16/h2-3,6-11,13,16H,4-5,12,14H2,1H3,(H,32,37)
InChIKeyUIXYXTCARNDHPA-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.44
Rot. Bonds7

About 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one

2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 129139924) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID129139924
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4OCC4CC4)nc32)cc1
InChIInChI=1S/C26H22F3N7O2/c1-35-13-20(26(27,28)29)33-22(35)17-8-6-15(7-9-17)12-36-23-19(32-25(36)37)11-31-21(34-23)18-3-2-10-30-24(18)38-14-16-4-5-16/h2-3,6-11,13,16H,4-5,12,14H2,1H3,(H,32,37)
InChIKeyUIXYXTCARNDHPA-UHFFFAOYSA-N
XLogP4.44
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one (CID 129139924) is 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4OCC4CC4)nc32)cc1.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is UIXYXTCARNDHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-35-13-20(26(27,28)29)33-22(35)17-8-6-15(7-9-17)12-36-23-19(32-25(36)37)11-31-21(34-23)18-3-2-10-30-24(18)38-14-16-4-5-16/h2-3,6-11,13,16H,4-5,12,14H2,1H3,(H,32,37).
What are the key properties of 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one?
2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 521.50 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 129139924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).