2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one

C25H34N8O4S — CID 118442489

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)CC1
InChIInChI=1S/C25H34N8O4S/c1-5-38(35,36)32-10-8-16(9-11-32)12-26-22-25(34)33(15(2)3)23-18(30-22)13-27-21(31-23)19-20(17-6-7-17)28-14-29-24(19)37-4/h13-17H,5-12H2,1-4H3,(H,26,30)
InChIKeyBVNKKEJRNIHWDV-UHFFFAOYSA-N
MW542.67 g/mol
LogP2.58
Rot. Bonds9

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one (PubChem CID 118442489) has the molecular formula C25H34N8O4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one
PubChem CID118442489
Molecular FormulaC25H34N8O4S
Molecular Weight542.67 g/mol
Exact Mass542.24
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)CC1
InChIInChI=1S/C25H34N8O4S/c1-5-38(35,36)32-10-8-16(9-11-32)12-26-22-25(34)33(15(2)3)23-18(30-22)13-27-21(31-23)19-20(17-6-7-17)28-14-29-24(19)37-4/h13-17H,5-12H2,1-4H3,(H,26,30)
InChIKeyBVNKKEJRNIHWDV-UHFFFAOYSA-N
XLogP2.58
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one (CID 118442489) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one is CCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)CC1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one?
The InChIKey is BVNKKEJRNIHWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O4S/c1-5-38(35,36)32-10-8-16(9-11-32)12-26-22-25(34)33(15(2)3)23-18(30-22)13-27-21(31-23)19-20(17-6-7-17)28-14-29-24(19)37-4/h13-17H,5-12H2,1-4H3,(H,26,30).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one has a molecular weight of 542.67 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 118442489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).