2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one

C17H18F2N6O3 — CID 71062086

IUPAC2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one
SMILESCOc1ncc(C(F)F)cc1Nc1ncc2[nH]c(=O)n(C3CCOCC3)c2n1
InChIInChI=1S/C17H18F2N6O3/c1-27-15-11(6-9(7-20-15)13(18)19)22-16-21-8-12-14(24-16)25(17(26)23-12)10-2-4-28-5-3-10/h6-8,10,13H,2-5H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyWBRPMJHSHRQKKK-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.56
Rot. Bonds5

About 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one

2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one (PubChem CID 71062086) has the molecular formula C17H18F2N6O3 and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one.

Molecular Properties

Compound Name2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one
PubChem CID71062086
Molecular FormulaC17H18F2N6O3
Molecular Weight392.37 g/mol
Exact Mass392.14
IUPAC Name2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one
SMILESCOc1ncc(C(F)F)cc1Nc1ncc2[nH]c(=O)n(C3CCOCC3)c2n1
InChIInChI=1S/C17H18F2N6O3/c1-27-15-11(6-9(7-20-15)13(18)19)22-16-21-8-12-14(24-16)25(17(26)23-12)10-2-4-28-5-3-10/h6-8,10,13H,2-5H2,1H3,(H,23,26)(H,21,22,24)
InChIKeyWBRPMJHSHRQKKK-UHFFFAOYSA-N
XLogP2.56
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-methoxy-3-pyridinyl)amino]-9-piperidin-4-yl-7H-purin-8-one
CID 141352684
2-[(2-methoxy-3-pyridinyl)amino]-6-morpholin-4-yl-9-(oxan-4-yl)-7H-purin-8-one
CID 71062050
2-[2-[(2-methoxy-3-pyridinyl)amino]-8-oxo-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 90218239
9-(oxan-4-yl)-7H-purin-8-one
CID 71061782
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944
9-[(1R,3S)-3-hydroxycyclohexyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
CID 71061374
6-fluoro-3-(oxan-4-yl)-5-pyrazolo[1,5-a]pyrazin-3-yloxy-1H-imidazo[4,5-b]pyridin-2-one
CID 172800388
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
5-chloro-4-methoxy-N-[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 69281706
9-[(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]-2-[(2-methoxy-3-pyridinyl)amino]-7H-purin-8-one
CID 90218331
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one?
The IUPAC name of 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one (CID 71062086) is 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one.
What is the SMILES notation for 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one?
The canonical SMILES for 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one is COc1ncc(C(F)F)cc1Nc1ncc2[nH]c(=O)n(C3CCOCC3)c2n1.
What is the InChIKey of 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one?
The InChIKey is WBRPMJHSHRQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O3/c1-27-15-11(6-9(7-20-15)13(18)19)22-16-21-8-12-14(24-16)25(17(26)23-12)10-2-4-28-5-3-10/h6-8,10,13H,2-5H2,1H3,(H,23,26)(H,21,22,24).
What are the key properties of 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one?
2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one has a molecular weight of 392.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(difluoromethyl)-2-methoxy-3-pyridinyl]amino]-9-(oxan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 71062086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).