4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide

C31H37F2N9O2 — CID 25158797

IUPAC4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCN1C(=O)c2nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H37F2N9O2/c1-6-40-29(43)26-28(42-18-24(19(2)3)35-30(40)42)41(17-21-7-9-22(32)15-23(21)33)27(36-26)20-8-10-25(34-16-20)38-11-13-39(14-12-38)31(44)37(4)5/h7-10,15-16,19,24H,6,11-14,17-18H2,1-5H3/t24-/m0/s1
InChIKeyDNHRDZLSMJYFIF-DEOSSOPVSA-N
MW605.69 g/mol
LogP3.75
Rot. Bonds6

About 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide

4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 25158797) has the molecular formula C31H37F2N9O2 and a molecular weight of 605.69 g/mol. Its IUPAC name is 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID25158797
Molecular FormulaC31H37F2N9O2
Molecular Weight605.69 g/mol
Exact Mass605.30
IUPAC Name4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCN1C(=O)c2nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C31H37F2N9O2/c1-6-40-29(43)26-28(42-18-24(19(2)3)35-30(40)42)41(17-21-7-9-22(32)15-23(21)33)27(36-26)20-8-10-25(34-16-20)38-11-13-39(14-12-38)31(44)37(4)5/h7-10,15-16,19,24H,6,11-14,17-18H2,1-5H3/t24-/m0/s1
InChIKeyDNHRDZLSMJYFIF-DEOSSOPVSA-N
XLogP3.75
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

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4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-ethyl-5-phenyl-
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4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-methyl-5-phenyl-
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4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-5-phenyl-3-propyl-
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4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-(2-methylpropyl)-5-phenyl-
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Imidazopyridine 18a
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Imidazopyridine 18d
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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide (CID 25158797) is 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide is CCN1C(=O)c2nc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)nc3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12.
What is the InChIKey of 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is DNHRDZLSMJYFIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37F2N9O2/c1-6-40-29(43)26-28(42-18-24(19(2)3)35-30(40)42)41(17-21-7-9-22(32)15-23(21)33)27(36-26)20-8-10-25(34-16-20)38-11-13-39(14-12-38)31(44)37(4)5/h7-10,15-16,19,24H,6,11-14,17-18H2,1-5H3/t24-/m0/s1.
What are the key properties of 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 605.69 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-pyridinyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 25158797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).