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

C20H29N7O3S — CID 171350277

IUPAC8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
SMILESCNc1nc2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H29N7O3S/c1-21-17-19(28)27(14-4-2-3-5-14)18-16(24-17)12-22-20(25-18)23-13-8-10-26(11-9-13)31(29,30)15-6-7-15/h12-15H,2-11H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyYPPKNSLZFHKQIX-UHFFFAOYSA-N
MW447.57 g/mol
LogP1.71
Rot. Bonds6

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

8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one (PubChem CID 171350277) has the molecular formula C20H29N7O3S and a molecular weight of 447.57 g/mol. Its IUPAC name is 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
PubChem CID171350277
Molecular FormulaC20H29N7O3S
Molecular Weight447.57 g/mol
Exact Mass447.21
IUPAC Name8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
SMILESCNc1nc2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C20H29N7O3S/c1-21-17-19(28)27(14-4-2-3-5-14)18-16(24-17)12-22-20(25-18)23-13-8-10-26(11-9-13)31(29,30)15-6-7-15/h12-15H,2-11H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyYPPKNSLZFHKQIX-UHFFFAOYSA-N
XLogP1.71
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-Cyclopentyl-2-(2,2-difluoroethylamino)-6-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171343052
8-Cyclopentyl-6-(methylamino)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171343229
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-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
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
8-Butan-2-yl-6-methoxy-2-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171352721
8-Cyclopentyl-2-hydrazinyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pteridin-7-one
CID 171353198

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
The IUPAC name of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one (CID 171350277) is 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one is CNc1nc2cnc(NC3CCN(S(=O)(=O)C4CC4)CC3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
The InChIKey is YPPKNSLZFHKQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3S/c1-21-17-19(28)27(14-4-2-3-5-14)18-16(24-17)12-22-20(25-18)23-13-8-10-26(11-9-13)31(29,30)15-6-7-15/h12-15H,2-11H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one has a molecular weight of 447.57 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one is sourced from PubChem (CID 171350277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).