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

C19H29N7O3S — CID 171345208

IUPAC8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc3nc(NC)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C19H29N7O3S/c1-3-30(28,29)25-10-8-13(9-11-25)22-19-21-12-15-17(24-19)26(14-6-4-5-7-14)18(27)16(20-2)23-15/h12-14H,3-11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyJNTIHJKEFGTXEK-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.57
Rot. Bonds6

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

8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one (PubChem CID 171345208) has the molecular formula C19H29N7O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
PubChem CID171345208
Molecular FormulaC19H29N7O3S
Molecular Weight435.55 g/mol
Exact Mass435.21
IUPAC Name8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one
SMILESCCS(=O)(=O)N1CCC(Nc2ncc3nc(NC)c(=O)n(C4CCCC4)c3n2)CC1
InChIInChI=1S/C19H29N7O3S/c1-3-30(28,29)25-10-8-13(9-11-25)22-19-21-12-15-17(24-19)26(14-6-4-5-7-14)18(27)16(20-2)23-15/h12-14H,3-11H2,1-2H3,(H,20,23)(H,21,22,24)
InChIKeyJNTIHJKEFGTXEK-UHFFFAOYSA-N
XLogP1.57
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
The IUPAC name of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one (CID 171345208) is 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one is CCS(=O)(=O)N1CCC(Nc2ncc3nc(NC)c(=O)n(C4CCCC4)c3n2)CC1.
What is the InChIKey of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
The InChIKey is JNTIHJKEFGTXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O3S/c1-3-30(28,29)25-10-8-13(9-11-25)22-19-21-12-15-17(24-19)26(14-6-4-5-7-14)18(27)16(20-2)23-15/h12-14H,3-11H2,1-2H3,(H,20,23)(H,21,22,24).
What are the key properties of 8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one?
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one has a molecular weight of 435.55 g/mol, XLogP of 1.57, 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-ethylsulfonylpiperidin-4-yl)amino]-6-(methylamino)pteridin-7-one is sourced from PubChem (CID 171345208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).