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

C31H40N6O3 — CID 155523941

IUPAC(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C31H40N6O3/c1-6-26-30(38)36(4)27-19-32-31(34-29(27)37(26)20-21-9-8-10-24(17-21)39-5)33-25-12-11-23(18-28(25)40-7-2)22-13-15-35(3)16-14-22/h8-12,17-19,22,26H,6-7,13-16,20H2,1-5H3,(H,32,33,34)/t26-/m1/s1
InChIKeyMGKFGNOAYRBZEU-AREMUKBSSA-N
MW544.70 g/mol
LogP5.20
Rot. Bonds9

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

(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one (PubChem CID 155523941) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one
PubChem CID155523941
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one
SMILESCCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N2C
InChIInChI=1S/C31H40N6O3/c1-6-26-30(38)36(4)27-19-32-31(34-29(27)37(26)20-21-9-8-10-24(17-21)39-5)33-25-12-11-23(18-28(25)40-7-2)22-13-15-35(3)16-14-22/h8-12,17-19,22,26H,6-7,13-16,20H2,1-5H3,(H,32,33,34)/t26-/m1/s1
InChIKeyMGKFGNOAYRBZEU-AREMUKBSSA-N
XLogP5.20
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-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)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one (CID 155523941) is (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one is CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(OC)c1)[C@H](CC)C(=O)N2C.
What is the InChIKey of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?
The InChIKey is MGKFGNOAYRBZEU-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-6-26-30(38)36(4)27-19-32-31(34-29(27)37(26)20-21-9-8-10-24(17-21)39-5)33-25-12-11-23(18-28(25)40-7-2)22-13-15-35(3)16-14-22/h8-12,17-19,22,26H,6-7,13-16,20H2,1-5H3,(H,32,33,34)/t26-/m1/s1.
What are the key properties of (7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one?
(7R)-2-[2-ethoxy-4-(1-methylpiperidin-4-yl)anilino]-7-ethyl-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one has a molecular weight of 544.70 g/mol, XLogP of 5.20, 9 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-8-[(3-methoxyphenyl)methyl]-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 155523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).