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

C31H29F3N6O2 — CID 71104996

IUPAC(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H29F3N6O2/c1-5-38-30(41)26-29(40-16-24(17(2)3)36-31(38)40)39(15-20-8-12-22(33)27(42-4)25(20)34)28(37-26)19-9-13-23(35-14-19)18-6-10-21(32)11-7-18/h6-14,17,24H,5,15-16H2,1-4H3/t24-/m0/s1
InChIKeyUTUKJMBERQCFGQ-DEOSSOPVSA-N
MW574.61 g/mol
LogP5.76
Rot. Bonds7

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

(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 71104996) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[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-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID71104996
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC Name(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H29F3N6O2/c1-5-38-30(41)26-29(40-16-24(17(2)3)36-31(38)40)39(15-20-8-12-22(33)27(42-4)25(20)34)28(37-26)19-9-13-23(35-14-19)18-6-10-21(32)11-7-18/h6-14,17,24H,5,15-16H2,1-4H3/t24-/m0/s1
InChIKeyUTUKJMBERQCFGQ-DEOSSOPVSA-N
XLogP5.76
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.76
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-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
3-(Cyclopropylmethyl)-8-methoxy-1-[(3-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 137635053
1-Benzyl-3-(cyclopropylmethyl)-8-methoxypurino[7,8-a]pyridine-2,4-dione
CID 137639736
3-(Cyclopropylmethyl)-1-[(4-ethylphenyl)methyl]-8-methoxypurino[7,8-a]pyridine-2,4-dione
CID 137644039
8-[4-(4-Methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 664288
7-benzyl-8-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 665006
1-Benzyl-8-methoxy-3-propylpurino[7,8-a]pyridine-2,4-dione
CID 11035880
1-Benzyl-3-[(4-methoxyphenyl)methyl]purino[7,8-a]pyridine-2,4-dione
CID 11047906
3-Isobutyl-8-(6-methoxy-isoquinolin-4-ylmethyl)-1-methyl-3,7-dihydro-purine-2,6-dione
CID 9821924
8-((6,7-dimethoxyisoquinolin-4-yl)methyl)-3-isobutyl-1,7-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 22226537
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 52935300

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-propan-2-yl-7,8-dihydroimidazo[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-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 71104996) is (7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[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-propan-2-yl-7,8-dihydroimidazo[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-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccc(F)cc4)nc3)n(Cc3ccc(F)c(OC)c3F)c2N2C[C@@H](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-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is UTUKJMBERQCFGQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-5-38-30(41)26-29(40-16-24(17(2)3)36-31(38)40)39(15-20-8-12-22(33)27(42-4)25(20)34)28(37-26)19-9-13-23(35-14-19)18-6-10-21(32)11-7-18/h6-14,17,24H,5,15-16H2,1-4H3/t24-/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-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-ethyl-2-[6-(4-fluorophenyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 574.61 g/mol, XLogP of 5.76, 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-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 71104996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).