2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one

C27H32N8O4S — CID 139437401

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n(CC(C)C)c2=O)cn1
InChIInChI=1S/C27H32N8O4S/c1-6-40(37,38)19-10-7-17(11-28-19)12-29-24-27(36)35(13-15(2)3)25-21(33-24)16(4)32-23(34-25)20-22(18-8-9-18)30-14-31-26(20)39-5/h7,10-11,14-15,18H,6,8-9,12-13H2,1-5H3,(H,29,33)
InChIKeyNTLVPQSOXPBYEQ-UHFFFAOYSA-N
MW564.67 g/mol
LogP3.29
Rot. Bonds10

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one (PubChem CID 139437401) has the molecular formula C27H32N8O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one
PubChem CID139437401
Molecular FormulaC27H32N8O4S
Molecular Weight564.67 g/mol
Exact Mass564.23
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n(CC(C)C)c2=O)cn1
InChIInChI=1S/C27H32N8O4S/c1-6-40(37,38)19-10-7-17(11-28-19)12-29-24-27(36)35(13-15(2)3)25-21(33-24)16(4)32-23(34-25)20-22(18-8-9-18)30-14-31-26(20)39-5/h7,10-11,14-15,18H,6,8-9,12-13H2,1-5H3,(H,29,33)
InChIKeyNTLVPQSOXPBYEQ-UHFFFAOYSA-N
XLogP3.29
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)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 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one (CID 139437401) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(OC)ncnc4C4CC4)nc3n(CC(C)C)c2=O)cn1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one?
The InChIKey is NTLVPQSOXPBYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4S/c1-6-40(37,38)19-10-7-17(11-28-19)12-29-24-27(36)35(13-15(2)3)25-21(33-24)16(4)32-23(34-25)20-22(18-8-9-18)30-14-31-26(20)39-5/h7,10-11,14-15,18H,6,8-9,12-13H2,1-5H3,(H,29,33).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one has a molecular weight of 564.67 g/mol, XLogP of 3.29, 10 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-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one is sourced from PubChem (CID 139437401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).