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

C29H31F2N7O3 — CID 54581675

IUPAC(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C29H31F2N7O3/c1-4-36-28(40)24-26(38-16-23(17(2)3)33-29(36)38)37(15-18-5-7-20(30)21(31)13-18)25(34-24)19-6-8-22(32-14-19)27(39)35-9-11-41-12-10-35/h5-8,13-14,17,23H,4,9-12,15-16H2,1-3H3/t23-/m0/s1
InChIKeyDOLVTLVQIHKPKO-QHCPKHFHSA-N
MW563.61 g/mol
LogP3.42
Rot. Bonds6

About (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(morpholine-4-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-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (PubChem CID 54581675) has the molecular formula C29H31F2N7O3 and a molecular weight of 563.61 g/mol. Its IUPAC name is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(morpholine-4-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-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
PubChem CID54581675
Molecular FormulaC29H31F2N7O3
Molecular Weight563.61 g/mol
Exact Mass563.25
IUPAC Name(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one
SMILESCCN1C(=O)c2nc(-c3ccc(C(=O)N4CCOCC4)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12
InChIInChI=1S/C29H31F2N7O3/c1-4-36-28(40)24-26(38-16-23(17(2)3)33-29(36)38)37(15-18-5-7-20(30)21(31)13-18)25(34-24)19-6-8-22(32-14-19)27(39)35-9-11-41-12-10-35/h5-8,13-14,17,23H,4,9-12,15-16H2,1-3H3/t23-/m0/s1
InChIKeyDOLVTLVQIHKPKO-QHCPKHFHSA-N
XLogP3.42
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.61
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(morpholine-4-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-(morpholine-4-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-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one (CID 54581675) is (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(morpholine-4-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-(morpholine-4-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-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is CCN1C(=O)c2nc(-c3ccc(C(=O)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-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one?
The InChIKey is DOLVTLVQIHKPKO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31F2N7O3/c1-4-36-28(40)24-26(38-16-23(17(2)3)33-29(36)38)37(15-18-5-7-20(30)21(31)13-18)25(34-24)19-6-8-22(32-14-19)27(39)35-9-11-41-12-10-35/h5-8,13-14,17,23H,4,9-12,15-16H2,1-3H3/t23-/m0/s1.
What are the key properties of (7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-[6-(morpholine-4-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-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one has a molecular weight of 563.61 g/mol, XLogP of 3.42, 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-(morpholine-4-carbonyl)-3-pyridinyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one is sourced from PubChem (CID 54581675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).