2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide

C21H22N6O3S — CID 163291124

IUPAC2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4)n2)cc1
InChIInChI=1S/C21H22N6O3S/c1-31(29,30)15-7-5-14(6-8-15)25-21-24-12-17(19(22)28)20(27-21)26-18-4-2-3-13-11-23-10-9-16(13)18/h2-8,12,23H,9-11H2,1H3,(H2,22,28)(H2,24,25,26,27)
InChIKeyBUTNOPZDAAAAKH-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.11
Rot. Bonds6

About 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide

2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide (PubChem CID 163291124) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide
PubChem CID163291124
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC Name2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4)n2)cc1
InChIInChI=1S/C21H22N6O3S/c1-31(29,30)15-7-5-14(6-8-15)25-21-24-12-17(19(22)28)20(27-21)26-18-4-2-3-13-11-23-10-9-16(13)18/h2-8,12,23H,9-11H2,1H3,(H2,22,28)(H2,24,25,26,27)
InChIKeyBUTNOPZDAAAAKH-UHFFFAOYSA-N
XLogP2.11
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)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 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide (CID 163291124) is 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide is CS(=O)(=O)c1ccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3CCNC4)n2)cc1.
What is the InChIKey of 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide?
The InChIKey is BUTNOPZDAAAAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-31(29,30)15-7-5-14(6-8-15)25-21-24-12-17(19(22)28)20(27-21)26-18-4-2-3-13-11-23-10-9-16(13)18/h2-8,12,23H,9-11H2,1H3,(H2,22,28)(H2,24,25,26,27).
What are the key properties of 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide?
2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylanilino)-4-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 163291124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).