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

C30H33F2N7O2 — CID 54585548

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)N4CCCCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C30H33F2N7O2/c1-4-37-29(41)25-27(39-17-24(18(2)3)34-30(37)39)38(16-19-8-10-21(31)22(32)14-19)26(35-25)20-9-11-23(33-15-20)28(40)36-12-6-5-7-13-36/h8-11,14-15,18,24H,4-7,12-13,16-17H2,1-3H3/t24-/m0/s1
InChIKeyWIYWWMVKFSEFCH-DEOSSOPVSA-N
MW561.64 g/mol
LogP4.57
Rot. Bonds6

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

(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 54585548) has the molecular formula C30H33F2N7O2 and a molecular weight of 561.64 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID54585548
Molecular FormulaC30H33F2N7O2
Molecular Weight561.64 g/mol
Exact Mass561.27
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)N4CCCCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C30H33F2N7O2/c1-4-37-29(41)25-27(39-17-24(18(2)3)34-30(37)39)38(16-19-8-10-21(31)22(32)14-19)26(35-25)20-9-11-23(33-15-20)28(40)36-12-6-5-7-13-36/h8-11,14-15,18,24H,4-7,12-13,16-17H2,1-3H3/t24-/m0/s1
InChIKeyWIYWWMVKFSEFCH-DEOSSOPVSA-N
XLogP4.57
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 54585548) is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-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]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(C(=O)N4CCCCC4)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-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is WIYWWMVKFSEFCH-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33F2N7O2/c1-4-37-29(41)25-27(39-17-24(18(2)3)34-30(37)39)38(16-19-8-10-21(31)22(32)14-19)26(35-25)20-9-11-23(33-15-20)28(40)36-12-6-5-7-13-36/h8-11,14-15,18,24H,4-7,12-13,16-17H2,1-3H3/t24-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 561.64 g/mol, XLogP of 4.57, 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]-5-ethyl-2-[6-(piperidine-1-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 54585548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).