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

C30H38N6O2 — CID 137347775

IUPAC(7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1
InChIKeyTWABWUVZWXSPTC-RUZDIDTESA-N
MW514.67 g/mol
LogP5.19
Rot. Bonds8

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

(7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one (PubChem CID 137347775) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
PubChem CID137347775
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name(7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1
InChIKeyTWABWUVZWXSPTC-RUZDIDTESA-N
XLogP5.19
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-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

Frequently Asked Questions

What is the IUPAC name of (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one (CID 137347775) is (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one is CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C.
What is the InChIKey of (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
The InChIKey is TWABWUVZWXSPTC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1.
What are the key properties of (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one?
(7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one has a molecular weight of 514.67 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-benzyl-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 137347775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).