2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen

C26H30N8O4S — CID 144947512

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3(C)CC3)c2=O)nc1.[H][H]
InChIInChI=1S/C26H28N8O4S.H2/c1-4-39(36,37)17-8-7-16(27-12-17)11-28-22-25(35)34(26(2)9-10-26)23-18(32-22)13-29-21(33-23)19-20(15-5-6-15)30-14-31-24(19)38-3;/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,28,32);1H
InChIKeyJKSFTTXXIHBNSI-UHFFFAOYSA-N
MW550.65 g/mol
LogP3.09
Rot. Bonds9

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen (PubChem CID 144947512) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen
PubChem CID144947512
Molecular FormulaC26H30N8O4S
Molecular Weight550.65 g/mol
Exact Mass550.21
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3(C)CC3)c2=O)nc1.[H][H]
InChIInChI=1S/C26H28N8O4S.H2/c1-4-39(36,37)17-8-7-16(27-12-17)11-28-22-25(35)34(26(2)9-10-26)23-18(32-22)13-29-21(33-23)19-20(15-5-6-15)30-14-31-24(19)38-3;/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,28,32);1H
InChIKeyJKSFTTXXIHBNSI-UHFFFAOYSA-N
XLogP3.09
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen 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 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen (CID 144947512) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3(C)CC3)c2=O)nc1.[H][H].
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen?
The InChIKey is JKSFTTXXIHBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4S.H2/c1-4-39(36,37)17-8-7-16(27-12-17)11-28-22-25(35)34(26(2)9-10-26)23-18(32-22)13-29-21(33-23)19-20(15-5-6-15)30-14-31-24(19)38-3;/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,28,32);1H.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen has a molecular weight of 550.65 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-(1-methylcyclopropyl)pteridin-7-one;molecular hydrogen is sourced from PubChem (CID 144947512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).