8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one

C26H29N9O4S — CID 118440426

IUPAC8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCCC3)c2=O)nc1
InChIInChI=1S/C26H29N9O4S/c1-3-40(37,38)17-10-27-19(28-11-17)13-30-23-26(36)35(16-6-4-5-7-16)24-18(33-23)12-29-22(34-24)20-21(15-8-9-15)31-14-32-25(20)39-2/h10-12,14-16H,3-9,13H2,1-2H3,(H,30,33)
InChIKeyXAQGWDKTGZKVAB-UHFFFAOYSA-N
MW563.64 g/mol
LogP2.84
Rot. Bonds9

About 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one

8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (PubChem CID 118440426) has the molecular formula C26H29N9O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
PubChem CID118440426
Molecular FormulaC26H29N9O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCCC3)c2=O)nc1
InChIInChI=1S/C26H29N9O4S/c1-3-40(37,38)17-10-27-19(28-11-17)13-30-23-26(36)35(16-6-4-5-7-16)24-18(33-23)12-29-22(34-24)20-21(15-8-9-15)31-14-32-25(20)39-2/h10-12,14-16H,3-9,13H2,1-2H3,(H,30,33)
InChIKeyXAQGWDKTGZKVAB-UHFFFAOYSA-N
XLogP2.84
TPSA167.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (CID 118440426) is 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCCC3)c2=O)nc1.
What is the InChIKey of 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The InChIKey is XAQGWDKTGZKVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O4S/c1-3-40(37,38)17-10-27-19(28-11-17)13-30-23-26(36)35(16-6-4-5-7-16)24-18(33-23)12-29-22(34-24)20-21(15-8-9-15)31-14-32-25(20)39-2/h10-12,14-16H,3-9,13H2,1-2H3,(H,30,33).
What are the key properties of 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one has a molecular weight of 563.64 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).