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

C20H32N8O3S — CID 171351885

IUPAC4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCCNc1ncc2nc(NC3CCN(S(=O)(=O)N(C)C)CC3)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C20H32N8O3S/c1-4-21-20-22-13-16-18(25-20)28(15-7-5-6-8-15)19(29)17(24-16)23-14-9-11-27(12-10-14)32(30,31)26(2)3/h13-15H,4-12H2,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyWELLYZHVLMOFQP-UHFFFAOYSA-N
MW464.60 g/mol
LogP1.42
Rot. Bonds7

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

4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 171351885) has the molecular formula C20H32N8O3S and a molecular weight of 464.60 g/mol. Its IUPAC name is 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID171351885
Molecular FormulaC20H32N8O3S
Molecular Weight464.60 g/mol
Exact Mass464.23
IUPAC Name4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCCNc1ncc2nc(NC3CCN(S(=O)(=O)N(C)C)CC3)c(=O)n(C3CCCC3)c2n1
InChIInChI=1S/C20H32N8O3S/c1-4-21-20-22-13-16-18(25-20)28(15-7-5-6-8-15)19(29)17(24-16)23-14-9-11-27(12-10-14)32(30,31)26(2)3/h13-15H,4-12H2,1-3H3,(H,23,24)(H,21,22,25)
InChIKeyWELLYZHVLMOFQP-UHFFFAOYSA-N
XLogP1.42
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (CID 171351885) is 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is CCNc1ncc2nc(NC3CCN(S(=O)(=O)N(C)C)CC3)c(=O)n(C3CCCC3)c2n1.
What is the InChIKey of 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is WELLYZHVLMOFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O3S/c1-4-21-20-22-13-16-18(25-20)28(15-7-5-6-8-15)19(29)17(24-16)23-14-9-11-27(12-10-14)32(30,31)26(2)3/h13-15H,4-12H2,1-3H3,(H,23,24)(H,21,22,25).
What are the key properties of 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 464.60 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 171351885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).