4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

C25H30N6O3 — CID 163291207

IUPAC4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)OC)n1)CN(C)CC2
InChIInChI=1S/C25H30N6O3/c1-15(33-3)18-7-5-6-8-20(18)28-24-19(23(26)32)13-27-25(30-24)29-21-11-17-14-31(2)10-9-16(17)12-22(21)34-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyCGMZTABBCRAQKE-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.77
Rot. Bonds8

About 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide

4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (PubChem CID 163291207) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
PubChem CID163291207
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)OC)n1)CN(C)CC2
InChIInChI=1S/C25H30N6O3/c1-15(33-3)18-7-5-6-8-20(18)28-24-19(23(26)32)13-27-25(30-24)29-21-11-17-14-31(2)10-9-16(17)12-22(21)34-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,26,32)(H2,27,28,29,30)
InChIKeyCGMZTABBCRAQKE-UHFFFAOYSA-N
XLogP3.77
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide 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 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide (CID 163291207) is 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3C(C)OC)n1)CN(C)CC2.
What is the InChIKey of 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is CGMZTABBCRAQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-15(33-3)18-7-5-6-8-20(18)28-24-19(23(26)32)13-27-25(30-24)29-21-11-17-14-31(2)10-9-16(17)12-22(21)34-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,26,32)(H2,27,28,29,30).
What are the key properties of 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide?
4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).