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

C30H31F4N7O2 — CID 25159047

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,3-difluoropiperidine-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)N4CCCC(F)(F)C4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C30H31F4N7O2/c1-4-39-28(43)24-26(41-15-23(17(2)3)36-29(39)41)40(14-18-6-8-20(31)21(32)12-18)25(37-24)19-7-9-22(35-13-19)27(42)38-11-5-10-30(33,34)16-38/h6-9,12-13,17,23H,4-5,10-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyAIJYOPZUOCNERT-QHCPKHFHSA-N
MW597.62 g/mol
LogP4.82
Rot. Bonds6

About (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,3-difluoropiperidine-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-(3,3-difluoropiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 25159047) has the molecular formula C30H31F4N7O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,3-difluoropiperidine-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-(3,3-difluoropiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID25159047
Molecular FormulaC30H31F4N7O2
Molecular Weight597.62 g/mol
Exact Mass597.25
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,3-difluoropiperidine-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)N4CCCC(F)(F)C4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C30H31F4N7O2/c1-4-39-28(43)24-26(41-15-23(17(2)3)36-29(39)41)40(14-18-6-8-20(31)21(32)12-18)25(37-24)19-7-9-22(35-13-19)27(42)38-11-5-10-30(33,34)16-38/h6-9,12-13,17,23H,4-5,10-11,14-16H2,1-3H3/t23-/m0/s1
InChIKeyAIJYOPZUOCNERT-QHCPKHFHSA-N
XLogP4.82
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 54.82
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-(3,3-difluoropiperidine-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-(3,3-difluoropiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 25159047) is (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,3-difluoropiperidine-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-(3,3-difluoropiperidine-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-(3,3-difluoropiperidine-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)N4CCCC(F)(F)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-(3,3-difluoropiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is AIJYOPZUOCNERT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31F4N7O2/c1-4-39-28(43)24-26(41-15-23(17(2)3)36-29(39)41)40(14-18-6-8-20(31)21(32)12-18)25(37-24)19-7-9-22(35-13-19)27(42)38-11-5-10-30(33,34)16-38/h6-9,12-13,17,23H,4-5,10-11,14-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-2-[6-(3,3-difluoropiperidine-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-(3,3-difluoropiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 597.62 g/mol, XLogP of 4.82, 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-(3,3-difluoropiperidine-1-carbonyl)-3-pyridinyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 25159047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).