4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide

C20H30F2N8O3S — CID 171357250

IUPAC4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2nc3cnc(NCC(F)F)nc3n(C3CCCC3)c2=O)CC1
InChIInChI=1S/C20H30F2N8O3S/c1-28(2)34(32,33)29-9-7-13(8-10-29)25-17-19(31)30(14-5-3-4-6-14)18-15(26-17)11-23-20(27-18)24-12-16(21)22/h11,13-14,16H,3-10,12H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyJAMFVSVKCYQIKO-UHFFFAOYSA-N
MW500.58 g/mol
LogP1.66
Rot. Bonds8

About 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide

4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 171357250) has the molecular formula C20H30F2N8O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID171357250
Molecular FormulaC20H30F2N8O3S
Molecular Weight500.58 g/mol
Exact Mass500.21
IUPAC Name4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2nc3cnc(NCC(F)F)nc3n(C3CCCC3)c2=O)CC1
InChIInChI=1S/C20H30F2N8O3S/c1-28(2)34(32,33)29-9-7-13(8-10-29)25-17-19(31)30(14-5-3-4-6-14)18-15(26-17)11-23-20(27-18)24-12-16(21)22/h11,13-14,16H,3-10,12H2,1-2H3,(H,25,26)(H,23,24,27)
InChIKeyJAMFVSVKCYQIKO-UHFFFAOYSA-N
XLogP1.66
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (CID 171357250) is 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(Nc2nc3cnc(NCC(F)F)nc3n(C3CCCC3)c2=O)CC1.
What is the InChIKey of 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is JAMFVSVKCYQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N8O3S/c1-28(2)34(32,33)29-9-7-13(8-10-29)25-17-19(31)30(14-5-3-4-6-14)18-15(26-17)11-23-20(27-18)24-12-16(21)22/h11,13-14,16H,3-10,12H2,1-2H3,(H,25,26)(H,23,24,27).
What are the key properties of 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 500.58 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-cyclopentyl-2-(2,2-difluoroethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 171357250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).