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

C28H31F2N7O2 — CID 54585520

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C28H31F2N7O2/c1-4-35-27(38)24-26(37-16-22(17(2)3)32-28(35)37)36(15-18-5-7-20(29)21(30)13-18)25(33-24)19-6-8-23(31-14-19)34-9-11-39-12-10-34/h5-8,13-14,17,22H,4,9-12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyHYJLKRSTZKHDOC-QFIPXVFZSA-N
MW535.60 g/mol
LogP3.78
Rot. Bonds6

About (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 54585520) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID54585520
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C28H31F2N7O2/c1-4-35-27(38)24-26(37-16-22(17(2)3)32-28(35)37)36(15-18-5-7-20(29)21(30)13-18)25(33-24)19-6-8-23(31-14-19)34-9-11-39-12-10-34/h5-8,13-14,17,22H,4,9-12,15-16H2,1-3H3/t22-/m0/s1
InChIKeyHYJLKRSTZKHDOC-QFIPXVFZSA-N
XLogP3.78
TPSA79.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 54585520) is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(N4CCOCC4)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-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is HYJLKRSTZKHDOC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-4-35-27(38)24-26(37-16-22(17(2)3)32-28(35)37)36(15-18-5-7-20(29)21(30)13-18)25(33-24)19-6-8-23(31-14-19)34-9-11-39-12-10-34/h5-8,13-14,17,22H,4,9-12,15-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 535.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-morpholin-4-yl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 54585520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).