(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one

C29H38N6O2S — CID 155510533

IUPAC(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C
InChIInChI=1S/C29H38N6O2S/c1-6-23-28(36)34(5)24-17-30-29(32-27(24)35(23)18-26-19(3)12-15-38-26)31-22-9-8-21(16-25(22)37-7-2)20-10-13-33(4)14-11-20/h8-9,12,15-17,20,23H,6-7,10-11,13-14,18H2,1-5H3,(H,30,31,32)/t23-/m1/s1
InChIKeyIJNMRIYHRCSVCO-HSZRJFAPSA-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-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one

(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one (PubChem CID 155510533) 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-[(3-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-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
PubChem CID155510533
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-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[C@H](CC)C(=O)N2C
InChIInChI=1S/C29H38N6O2S/c1-6-23-28(36)34(5)24-17-30-29(32-27(24)35(23)18-26-19(3)12-15-38-26)31-22-9-8-21(16-25(22)37-7-2)20-10-13-33(4)14-11-20/h8-9,12,15-17,20,23H,6-7,10-11,13-14,18H2,1-5H3,(H,30,31,32)/t23-/m1/s1
InChIKeyIJNMRIYHRCSVCO-HSZRJFAPSA-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-[(3-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

(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
CID 137347776
(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-(phenylmethyl)-7~{H}-pteridin-6-one
CID 137347775
13-[2-Methoxy-4-(1-methylpiperidin-4-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287319
8-[(3-Methoxyphenyl)methyl]-2-morpholin-4-yl-6-thiophen-2-ylpteridin-7-one
CID 3233126
8-[(3-Methoxyphenyl)methyl]-2-piperazin-1-yl-6-thiophen-2-ylpteridin-7-one
CID 3234562
(7R)-8-[(3-chlorophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 155519748
(7R)-8-[(3-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 155522472
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one
CID 155523941
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-5-methyl-7H-pteridin-6-one
CID 155525053
(7R)-8-[(4-bromophenyl)methyl]-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 155526776
(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
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-7H-pteridin-6-one
CID 155550275

Frequently Asked Questions

What is the IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(3-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-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one (CID 155510533) is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(3-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-[(3-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-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one is CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1sccc1C)[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-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
The InChIKey is IJNMRIYHRCSVCO-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-6-23-28(36)34(5)24-17-30-29(32-27(24)35(23)18-26-19(3)12-15-38-26)31-22-9-8-21(16-25(22)37-7-2)20-10-13-33(4)14-11-20/h8-9,12,15-17,20,23H,6-7,10-11,13-14,18H2,1-5H3,(H,30,31,32)/t23-/m1/s1.
What are the key properties of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one?
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-8-[(3-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-[(3-methylthiophen-2-yl)methyl]-7H-pteridin-6-one is sourced from PubChem (CID 155510533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).