8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one

C19H27F2N7O3S — CID 171358025

IUPAC8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3nc(NCC(F)F)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C19H27F2N7O3S/c1-32(30,31)27-8-6-12(7-9-27)24-19-23-10-14-17(26-19)28(13-4-2-3-5-13)18(29)16(25-14)22-11-15(20)21/h10,12-13,15H,2-9,11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyCWAHGBWXCZSRMQ-UHFFFAOYSA-N
MW471.53 g/mol
LogP1.81
Rot. Bonds7

About 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one

8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (PubChem CID 171358025) has the molecular formula C19H27F2N7O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
PubChem CID171358025
Molecular FormulaC19H27F2N7O3S
Molecular Weight471.53 g/mol
Exact Mass471.19
IUPAC Name8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCS(=O)(=O)N1CCC(Nc2ncc3nc(NCC(F)F)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C19H27F2N7O3S/c1-32(30,31)27-8-6-12(7-9-27)24-19-23-10-14-17(26-19)28(13-4-2-3-5-13)18(29)16(25-14)22-11-15(20)21/h10,12-13,15H,2-9,11H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyCWAHGBWXCZSRMQ-UHFFFAOYSA-N
XLogP1.81
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The IUPAC name of 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (CID 171358025) is 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.
What is the SMILES notation for 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The canonical SMILES for 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is CS(=O)(=O)N1CCC(Nc2ncc3nc(NCC(F)F)c(=O)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The InChIKey is CWAHGBWXCZSRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N7O3S/c1-32(30,31)27-8-6-12(7-9-27)24-19-23-10-14-17(26-19)28(13-4-2-3-5-13)18(29)16(25-14)22-11-15(20)21/h10,12-13,15H,2-9,11H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one has a molecular weight of 471.53 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-(2,2-difluoroethylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is sourced from PubChem (CID 171358025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).