(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

C25H23F5N6O — CID 53357190

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(F)(F)F)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C25H23F5N6O/c1-4-34-23(37)20-22(36-12-18(13(2)3)32-24(34)36)35(11-14-5-7-16(26)17(27)9-14)21(33-20)15-6-8-19(31-10-15)25(28,29)30/h5-10,13,18H,4,11-12H2,1-3H3/t18-/m0/s1
InChIKeyAJUOUKOMXGKXDY-SFHVURJKSA-N
MW518.49 g/mol
LogP4.97
Rot. Bonds5

About (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one

(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 53357190) has the molecular formula C25H23F5N6O and a molecular weight of 518.49 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID53357190
Molecular FormulaC25H23F5N6O
Molecular Weight518.49 g/mol
Exact Mass518.19
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(F)(F)F)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C25H23F5N6O/c1-4-34-23(37)20-22(36-12-18(13(2)3)32-24(34)36)35(11-14-5-7-16(26)17(27)9-14)21(33-20)15-6-8-19(31-10-15)25(28,29)30/h5-10,13,18H,4,11-12H2,1-3H3/t18-/m0/s1
InChIKeyAJUOUKOMXGKXDY-SFHVURJKSA-N
XLogP4.97
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one with MolForge

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Related Compounds

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CID 21604934
Pimefyllin
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8-(3-Pyridyl)theophylline
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1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-ethyl-5-phenyl-
CID 3071939
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-methyl-5-phenyl-
CID 3071959
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-5-phenyl-3-propyl-
CID 3071969
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-(2-methylpropyl)-5-phenyl-
CID 3071971
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
Imidazopyridine 18a
CID 5329351

Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 53357190) is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(C(F)(F)F)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12.
What is the InChIKey of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is AJUOUKOMXGKXDY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23F5N6O/c1-4-34-23(37)20-22(36-12-18(13(2)3)32-24(34)36)35(11-14-5-7-16(26)17(27)9-14)21(33-20)15-6-8-19(31-10-15)25(28,29)30/h5-10,13,18H,4,11-12H2,1-3H3/t18-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 518.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 53357190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).