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

C32H37F2N7O2 — CID 58192356

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)N4CC(C)CC(C)C4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C32H37F2N7O2/c1-6-39-31(43)27-29(41-17-26(18(2)3)36-32(39)41)40(16-21-7-9-23(33)24(34)12-21)28(37-27)22-8-10-25(35-13-22)30(42)38-14-19(4)11-20(5)15-38/h7-10,12-13,18-20,26H,6,11,14-17H2,1-5H3/t19?,20?,26-/m0/s1
InChIKeyHGNCCWJNJVFHIB-SALGDXJJSA-N
MW589.69 g/mol
LogP5.07
Rot. Bonds6

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

(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 58192356) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID58192356
Molecular FormulaC32H37F2N7O2
Molecular Weight589.69 g/mol
Exact Mass589.30
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)N4CC(C)CC(C)C4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C32H37F2N7O2/c1-6-39-31(43)27-29(41-17-26(18(2)3)36-32(39)41)40(16-21-7-9-23(33)24(34)12-21)28(37-27)22-8-10-25(35-13-22)30(42)38-14-19(4)11-20(5)15-38/h7-10,12-13,18-20,26H,6,11,14-17H2,1-5H3/t19?,20?,26-/m0/s1
InChIKeyHGNCCWJNJVFHIB-SALGDXJJSA-N
XLogP5.07
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 58192356) is (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(C(=O)N4CC(C)CC(C)C4)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]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is HGNCCWJNJVFHIB-SALGDXJJSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c1-6-39-31(43)27-29(41-17-26(18(2)3)36-32(39)41)40(16-21-7-9-23(33)24(34)12-21)28(37-27)22-8-10-25(35-13-22)30(42)38-14-19(4)11-20(5)15-38/h7-10,12-13,18-20,26H,6,11,14-17H2,1-5H3/t19?,20?,26-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 589.69 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 58192356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).