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

C18H27N7O3S — CID 171343229

IUPAC8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCNc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C18H27N7O3S/c1-19-15-17(26)25(13-5-3-4-6-13)16-14(22-15)11-20-18(23-16)21-12-7-9-24(10-8-12)29(2,27)28/h11-13H,3-10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyCTLPBXGKVQYAJL-UHFFFAOYSA-N
MW421.53 g/mol
LogP1.18
Rot. Bonds5

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

8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (PubChem CID 171343229) has the molecular formula C18H27N7O3S and a molecular weight of 421.53 g/mol. Its IUPAC name is 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
PubChem CID171343229
Molecular FormulaC18H27N7O3S
Molecular Weight421.53 g/mol
Exact Mass421.19
IUPAC Name8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
SMILESCNc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C18H27N7O3S/c1-19-15-17(26)25(13-5-3-4-6-13)16-14(22-15)11-20-18(23-16)21-12-7-9-24(10-8-12)29(2,27)28/h11-13H,3-10H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyCTLPBXGKVQYAJL-UHFFFAOYSA-N
XLogP1.18
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(7R)-2-amino-8-cyclopentyl-5,7-dimethyl-7H-pteridin-6-one
CID 178015415
8-Cyclopentyl-2-(2,2-difluoroethylamino)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171343052
2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-pentan-3-yl-5H-pteridine-6,7-dione
CID 171344335
8-Cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
CID 171345208
8-[(1R,2R)-2-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171348208
8-butan-2-yl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171349420
4-[(8-cyclopentyl-6,7-dioxo-5H-pteridin-2-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 171349598
8-Cyclopentyl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171350176
8-Cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
CID 171350277
4-[(8-cyclopentyl-2-hydrazinyl-7-oxopteridin-6-yl)amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 171350360
8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5H-pteridine-6,7-dione
CID 171350617
4-[[8-cyclopentyl-2-(ethylamino)-7-oxopteridin-6-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 171351885

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The IUPAC name of 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one (CID 171343229) is 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one.
What is the SMILES notation for 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The canonical SMILES for 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is CNc1nc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
The InChIKey is CTLPBXGKVQYAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3S/c1-19-15-17(26)25(13-5-3-4-6-13)16-14(22-15)11-20-18(23-16)21-12-7-9-24(10-8-12)29(2,27)28/h11-13H,3-10H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one?
8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one has a molecular weight of 421.53 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one is sourced from PubChem (CID 171343229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).