8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one

C26H29N9O4S — CID 118464051

IUPAC8-(1-cyclopropylethyl)-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(C(C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O4S/c1-4-40(37,38)17-9-27-19(28-10-17)12-30-23-26(36)35(14(2)15-5-6-15)24-18(33-23)11-29-22(34-24)20-21(16-7-8-16)31-13-32-25(20)39-3/h9-11,13-16H,4-8,12H2,1-3H3,(H,30,33)
InChIKeyDMSWCXVNRVFXLY-UHFFFAOYSA-N
MW563.64 g/mol
LogP2.70
Rot. Bonds10

About 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (PubChem CID 118464051) has the molecular formula C26H29N9O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
PubChem CID118464051
Molecular FormulaC26H29N9O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name8-(1-cyclopropylethyl)-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(C(C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O4S/c1-4-40(37,38)17-9-27-19(28-10-17)12-30-23-26(36)35(14(2)15-5-6-15)24-18(33-23)11-29-22(34-24)20-21(16-7-8-16)31-13-32-25(20)39-3/h9-11,13-16H,4-8,12H2,1-3H3,(H,30,33)
InChIKeyDMSWCXVNRVFXLY-UHFFFAOYSA-N
XLogP2.70
TPSA167.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (CID 118464051) is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-(1-cyclopropylethyl)-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(C(C)C3CC3)c2=O)nc1.
What is the InChIKey of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The InChIKey is DMSWCXVNRVFXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O4S/c1-4-40(37,38)17-9-27-19(28-10-17)12-30-23-26(36)35(14(2)15-5-6-15)24-18(33-23)11-29-22(34-24)20-21(16-7-8-16)31-13-32-25(20)39-3/h9-11,13-16H,4-8,12H2,1-3H3,(H,30,33).
What are the key properties of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
8-(1-cyclopropylethyl)-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 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118464051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).