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

C18H29N9O3S — CID 171350360

IUPAC4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2nc3cnc(NN)nc3n(C3CCCC3)c2=O)CC1
InChIInChI=1S/C18H29N9O3S/c1-25(2)31(29,30)26-9-7-12(8-10-26)21-15-17(28)27(13-5-3-4-6-13)16-14(22-15)11-20-18(23-16)24-19/h11-13H,3-10,19H2,1-2H3,(H,21,22)(H,20,23,24)
InChIKeyCMNNEZPAZKKYOW-UHFFFAOYSA-N
MW451.56 g/mol
LogP0.27
Rot. Bonds6

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

4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 171350360) has the molecular formula C18H29N9O3S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID171350360
Molecular FormulaC18H29N9O3S
Molecular Weight451.56 g/mol
Exact Mass451.21
IUPAC Name4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2nc3cnc(NN)nc3n(C3CCCC3)c2=O)CC1
InChIInChI=1S/C18H29N9O3S/c1-25(2)31(29,30)26-9-7-12(8-10-26)21-15-17(28)27(13-5-3-4-6-13)16-14(22-15)11-20-18(23-16)24-19/h11-13H,3-10,19H2,1-2H3,(H,21,22)(H,20,23,24)
InChIKeyCMNNEZPAZKKYOW-UHFFFAOYSA-N
XLogP0.27
TPSA151.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide (CID 171350360) is 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(Nc2nc3cnc(NN)nc3n(C3CCCC3)c2=O)CC1.
What is the InChIKey of 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is CMNNEZPAZKKYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N9O3S/c1-25(2)31(29,30)26-9-7-12(8-10-26)21-15-17(28)27(13-5-3-4-6-13)16-14(22-15)11-20-18(23-16)24-19/h11-13H,3-10,19H2,1-2H3,(H,21,22)(H,20,23,24).
What are the key properties of 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide?
4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 451.56 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 171350360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).