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

C29H27F2N7O — CID 25155158

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccncc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C29H27F2N7O/c1-4-36-28(39)25-27(38-16-24(17(2)3)34-29(36)38)37(15-18-5-7-21(30)22(31)13-18)26(35-25)20-6-8-23(33-14-20)19-9-11-32-12-10-19/h5-14,17,24H,4,15-16H2,1-3H3/t24-/m0/s1
InChIKeyNNTCNUPIFDPQOU-DEOSSOPVSA-N
MW527.58 g/mol
LogP5.01
Rot. Bonds6

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

(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 25155158) has the molecular formula C29H27F2N7O and a molecular weight of 527.58 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID25155158
Molecular FormulaC29H27F2N7O
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(-c4ccncc4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C29H27F2N7O/c1-4-36-28(39)25-27(38-16-24(17(2)3)34-29(36)38)37(15-18-5-7-21(30)22(31)13-18)26(35-25)20-6-8-23(33-14-20)19-9-11-32-12-10-19/h5-14,17,24H,4,15-16H2,1-3H3/t24-/m0/s1
InChIKeyNNTCNUPIFDPQOU-DEOSSOPVSA-N
XLogP5.01
TPSA79.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-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-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 25155158) is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one.
What is the SMILES notation for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The canonical SMILES for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(-c4ccncc4)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-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is NNTCNUPIFDPQOU-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H27F2N7O/c1-4-36-28(39)25-27(38-16-24(17(2)3)34-29(36)38)37(15-18-5-7-21(30)22(31)13-18)26(35-25)20-6-8-23(33-14-20)19-9-11-32-12-10-19/h5-14,17,24H,4,15-16H2,1-3H3/t24-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one?
(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 527.58 g/mol, XLogP of 5.01, 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-7-propan-2-yl-2-(6-pyridin-4-yl-3-pyridinyl)-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 25155158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).