(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one

C32H31F3N6O2 — CID 71196785

IUPAC(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@](C)(C(C)C)N=C12
InChIInChI=1S/C32H31F3N6O2/c1-6-39-30(42)26-29(41-17-32(4,18(2)3)38-31(39)41)40(16-21-9-13-23(34)27(43-5)25(21)35)28(37-26)20-10-14-24(36-15-20)19-7-11-22(33)12-8-19/h7-15,18H,6,16-17H2,1-5H3/t32-/m0/s1
InChIKeyVDZFVMPMPRTXIN-YTTGMZPUSA-N
MW588.63 g/mol
LogP6.15
Rot. Bonds7

About (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one

(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one (PubChem CID 71196785) has the molecular formula C32H31F3N6O2 and a molecular weight of 588.63 g/mol. Its IUPAC name is (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one
PubChem CID71196785
Molecular FormulaC32H31F3N6O2
Molecular Weight588.63 g/mol
Exact Mass588.25
IUPAC Name(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@](C)(C(C)C)N=C12
InChIInChI=1S/C32H31F3N6O2/c1-6-39-30(42)26-29(41-17-32(4,18(2)3)38-31(39)41)40(16-21-9-13-23(34)27(43-5)25(21)35)28(37-26)20-10-14-24(36-15-20)19-7-11-22(33)12-8-19/h7-15,18H,6,16-17H2,1-5H3/t32-/m0/s1
InChIKeyVDZFVMPMPRTXIN-YTTGMZPUSA-N
XLogP6.15
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one (CID 71196785) is (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@](C)(C(C)C)N=C12.
What is the InChIKey of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one?
The InChIKey is VDZFVMPMPRTXIN-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H31F3N6O2/c1-6-39-30(42)26-29(41-17-32(4,18(2)3)38-31(39)41)40(16-21-9-13-23(34)27(43-5)25(21)35)28(37-26)20-10-14-24(36-15-20)19-7-11-22(33)12-8-19/h7-15,18H,6,16-17H2,1-5H3/t32-/m0/s1.
What are the key properties of (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one?
(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one has a molecular weight of 588.63 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-methyl-7-propan-2-yl-8H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 71196785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).