8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione

C21H21F2N5O4 — CID 164903227

IUPAC8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
SMILESCc1cc2c(cc1Nc1ncc3c(n1)n(C1CCC(F)(F)CC1)c(=O)c(=O)n3C)OCO2
InChIInChI=1S/C21H21F2N5O4/c1-11-7-15-16(32-10-31-15)8-13(11)25-20-24-9-14-17(26-20)28(19(30)18(29)27(14)2)12-3-5-21(22,23)6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,24,25,26)
InChIKeyABTRRKITFDAQKC-UHFFFAOYSA-N
MW445.43 g/mol
LogP3.02
Rot. Bonds3

About 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione

8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione (PubChem CID 164903227) has the molecular formula C21H21F2N5O4 and a molecular weight of 445.43 g/mol. Its IUPAC name is 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione.

Molecular Properties

Compound Name8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
PubChem CID164903227
Molecular FormulaC21H21F2N5O4
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC Name8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione
SMILESCc1cc2c(cc1Nc1ncc3c(n1)n(C1CCC(F)(F)CC1)c(=O)c(=O)n3C)OCO2
InChIInChI=1S/C21H21F2N5O4/c1-11-7-15-16(32-10-31-15)8-13(11)25-20-24-9-14-17(26-20)28(19(30)18(29)27(14)2)12-3-5-21(22,23)6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,24,25,26)
InChIKeyABTRRKITFDAQKC-UHFFFAOYSA-N
XLogP3.02
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione with MolForge

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Related Compounds

9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile
CID 176919084
8-cyclopentyl-2-hydrazinyl-5-methylpteridine-6,7-dione
CID 154640809
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-(oxan-4-yl)-7H-pteridin-6-one
CID 164903225
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-piperidin-4-ylpurin-8-one
CID 146275593

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione?
The IUPAC name of 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione (CID 164903227) is 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione.
What is the SMILES notation for 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione?
The canonical SMILES for 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione is Cc1cc2c(cc1Nc1ncc3c(n1)n(C1CCC(F)(F)CC1)c(=O)c(=O)n3C)OCO2.
What is the InChIKey of 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione?
The InChIKey is ABTRRKITFDAQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O4/c1-11-7-15-16(32-10-31-15)8-13(11)25-20-24-9-14-17(26-20)28(19(30)18(29)27(14)2)12-3-5-21(22,23)6-4-12/h7-9,12H,3-6,10H2,1-2H3,(H,24,25,26).
What are the key properties of 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione?
8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione has a molecular weight of 445.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-difluorocyclohexyl)-5-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]pteridine-6,7-dione is sourced from PubChem (CID 164903227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).