2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane

C20H25F2N5OS — CID 176918891

IUPAC2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
SMILESCCC.Cc1cc(F)c(F)cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C
InChIInChI=1S/C17H17F2N5OS.C3H8/c1-9-5-11(18)12(19)6-13(9)21-16-20-7-14-15(22-16)24(17(25)23(14)2)10-3-4-26-8-10;1-3-2/h5-7,10H,3-4,8H2,1-2H3,(H,20,21,22);3H2,1-2H3
InChIKeyXZPDVXMULPUDNC-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.55
Rot. Bonds3

About 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane

2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane (PubChem CID 176918891) has the molecular formula C20H25F2N5OS and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane.

Molecular Properties

Compound Name2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
PubChem CID176918891
Molecular FormulaC20H25F2N5OS
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
SMILESCCC.Cc1cc(F)c(F)cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C
InChIInChI=1S/C17H17F2N5OS.C3H8/c1-9-5-11(18)12(19)6-13(9)21-16-20-7-14-15(22-16)24(17(25)23(14)2)10-3-4-26-8-10;1-3-2/h5-7,10H,3-4,8H2,1-2H3,(H,20,21,22);3H2,1-2H3
InChIKeyXZPDVXMULPUDNC-UHFFFAOYSA-N
XLogP4.55
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
3,5-dimethyl-6-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,3-benzoxazol-2-one;propane
CID 176918889
2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane
CID 176918981
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[(3S)-thiolan-3-yl]purin-8-one;propane
CID 176918948
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane?
The IUPAC name of 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane (CID 176918891) is 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane.
What is the SMILES notation for 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane?
The canonical SMILES for 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane is CCC.Cc1cc(F)c(F)cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C.
What is the InChIKey of 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane?
The InChIKey is XZPDVXMULPUDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5OS.C3H8/c1-9-5-11(18)12(19)6-13(9)21-16-20-7-14-15(22-16)24(17(25)23(14)2)10-3-4-26-8-10;1-3-2/h5-7,10H,3-4,8H2,1-2H3,(H,20,21,22);3H2,1-2H3.
What are the key properties of 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane?
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane has a molecular weight of 421.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane is sourced from PubChem (CID 176918891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).