(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one

C29H38N6O2S — CID 155541660

IUPAC(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccc(C)s1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-17-30-29(32-27(25)35(24)18-22-10-8-19(3)38-22)31-23-11-9-21(16-26(23)37-7-2)20-12-14-33(4)15-13-20/h8-11,16-17,20,24H,6-7,12-15,18H2,1-5H3,(H,30,31,32)/t24-/m1/s1
InChIKeyFFQWYBOYBXFOKM-XMMPIXPASA-N
MW534.73 g/mol
LogP5.56
Rot. Bonds8

About (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one

(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one (PubChem CID 155541660) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
PubChem CID155541660
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Name(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccc(C)s1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-17-30-29(32-27(25)35(24)18-22-10-8-19(3)38-22)31-23-11-9-21(16-26(23)37-7-2)20-12-14-33(4)15-13-20/h8-11,16-17,20,24H,6-7,12-15,18H2,1-5H3,(H,30,31,32)/t24-/m1/s1
InChIKeyFFQWYBOYBXFOKM-XMMPIXPASA-N
XLogP5.56
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(7R)-8-[(3-bromophenyl)methyl]-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-ethoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 155533569
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one
CID 175603828
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-7-methylpurin-8-one
CID 67159329
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
ethyl 5-[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxyphenyl]-1,3,4-oxadiazole-2-carboxylate
CID 175603854
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 155553924
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
The IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one (CID 155541660) is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one is CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccc(C)s1)[C@H](CC)C(=O)N2C.
What is the InChIKey of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
The InChIKey is FFQWYBOYBXFOKM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-17-30-29(32-27(25)35(24)18-22-10-8-19(3)38-22)31-23-11-9-21(16-26(23)37-7-2)20-12-14-33(4)15-13-20/h8-11,16-17,20,24H,6-7,12-15,18H2,1-5H3,(H,30,31,32)/t24-/m1/s1.
What are the key properties of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one has a molecular weight of 534.73 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(5-methylthiophen-2-yl)methyl]-7H-pteridin-6-one is sourced from PubChem (CID 155541660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).