8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one

C28H34FN5O4 — CID 166884515

IUPAC8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one
SMILESCC(C)N1c2nc(-c3cccnc3OCC3CC3)n(Cc3ccc(F)cc3)c2C(=O)N(CC[C@@H](C)O)C1O
InChIInChI=1S/C28H34FN5O4/c1-17(2)34-25-23(27(36)32(28(34)37)14-12-18(3)35)33(15-19-8-10-21(29)11-9-19)24(31-25)22-5-4-13-30-26(22)38-16-20-6-7-20/h4-5,8-11,13,17-18,20,28,35,37H,6-7,12,14-16H2,1-3H3/t18-,28?/m1/s1
InChIKeyKGSLUZBIQWKVGE-KUFXBUICSA-N
MW523.61 g/mol
LogP3.64
Rot. Bonds10

About 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one

8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one (PubChem CID 166884515) has the molecular formula C28H34FN5O4 and a molecular weight of 523.61 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one
PubChem CID166884515
Molecular FormulaC28H34FN5O4
Molecular Weight523.61 g/mol
Exact Mass523.26
IUPAC Name8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one
SMILESCC(C)N1c2nc(-c3cccnc3OCC3CC3)n(Cc3ccc(F)cc3)c2C(=O)N(CC[C@@H](C)O)C1O
InChIInChI=1S/C28H34FN5O4/c1-17(2)34-25-23(27(36)32(28(34)37)14-12-18(3)35)33(15-19-8-10-21(29)11-9-19)24(31-25)22-5-4-13-30-26(22)38-16-20-6-7-20/h4-5,8-11,13,17-18,20,28,35,37H,6-7,12,14-16H2,1-3H3/t18-,28?/m1/s1
InChIKeyKGSLUZBIQWKVGE-KUFXBUICSA-N
XLogP3.64
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one (CID 166884515) is 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one is CC(C)N1c2nc(-c3cccnc3OCC3CC3)n(Cc3ccc(F)cc3)c2C(=O)N(CC[C@@H](C)O)C1O.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one?
The InChIKey is KGSLUZBIQWKVGE-KUFXBUICSA-N. The full InChI is InChI=1S/C28H34FN5O4/c1-17(2)34-25-23(27(36)32(28(34)37)14-12-18(3)35)33(15-19-8-10-21(29)11-9-19)24(31-25)22-5-4-13-30-26(22)38-16-20-6-7-20/h4-5,8-11,13,17-18,20,28,35,37H,6-7,12,14-16H2,1-3H3/t18-,28?/m1/s1.
What are the key properties of 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one?
8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one has a molecular weight of 523.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(4-fluorophenyl)methyl]-2-hydroxy-1-[(3R)-3-hydroxybutyl]-3-propan-2-yl-2H-purin-6-one is sourced from PubChem (CID 166884515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).