2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione

C13H16F2N6O2 — CID 175788875

IUPAC2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione
SMILESNc1nc2c(nc(NCC(F)F)c(=O)n2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C13H16F2N6O2/c14-7(15)5-17-9-12(23)21(6-3-1-2-4-6)10-8(18-9)11(22)20-13(16)19-10/h6-7H,1-5H2,(H,17,18)(H3,16,19,20,22)
InChIKeyBWPKCBNDAVHNHT-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.85
Rot. Bonds4

About 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione

2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione (PubChem CID 175788875) has the molecular formula C13H16F2N6O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione.

Molecular Properties

Compound Name2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione
PubChem CID175788875
Molecular FormulaC13H16F2N6O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione
SMILESNc1nc2c(nc(NCC(F)F)c(=O)n2C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C13H16F2N6O2/c14-7(15)5-17-9-12(23)21(6-3-1-2-4-6)10-8(18-9)11(22)20-13(16)19-10/h6-7H,1-5H2,(H,17,18)(H3,16,19,20,22)
InChIKeyBWPKCBNDAVHNHT-UHFFFAOYSA-N
XLogP0.85
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-8-cyclopentyl-3H-pteridine-4,7-dione
CID 175977941
2-amino-9-cyclopentyl-1H-purin-6-one
CID 135408673
2-amino-8-bromo-9-(oxolan-2-yl)-1H-purin-6-one
CID 137316308
2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-6-[(1S,2S)-2-hydroxycyclohexyl]-8-methyl-3H-pteridine-4,7-dione
CID 136851603
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 146634471
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-9-[5-(1,2-dihydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 139569790
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
2-amino-8-hydroxy-6-(hydroxymethyl)-3H-pteridine-4,7-dione
CID 137234569
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione?
The IUPAC name of 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione (CID 175788875) is 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione.
What is the SMILES notation for 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione?
The canonical SMILES for 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione is Nc1nc2c(nc(NCC(F)F)c(=O)n2C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione?
The InChIKey is BWPKCBNDAVHNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N6O2/c14-7(15)5-17-9-12(23)21(6-3-1-2-4-6)10-8(18-9)11(22)20-13(16)19-10/h6-7H,1-5H2,(H,17,18)(H3,16,19,20,22).
What are the key properties of 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione?
2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione has a molecular weight of 326.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-cyclopentyl-6-(2,2-difluoroethylamino)-3H-pteridine-4,7-dione is sourced from PubChem (CID 175788875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).