2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C22H20N6O2S — CID 10194817

IUPAC2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1OC
InChIInChI=1S/C22H20N6O2S/c1-29-18-6-3-13(9-19(18)30-2)11-23-22-26-17-7-8-31-20(17)21(27-22)25-15-4-5-16-14(10-15)12-24-28-16/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyQTGFIKPKZATJSC-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.94
Rot. Bonds7

About 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10194817) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10194817
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1OC
InChIInChI=1S/C22H20N6O2S/c1-29-18-6-3-13(9-19(18)30-2)11-23-22-26-17-7-8-31-20(17)21(27-22)25-15-4-5-16-14(10-15)12-24-28-16/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,23,25,26,27)
InChIKeyQTGFIKPKZATJSC-UHFFFAOYSA-N
XLogP4.94
TPSA96.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine 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-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10194817) is 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1OC.
What is the InChIKey of 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QTGFIKPKZATJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-29-18-6-3-13(9-19(18)30-2)11-23-22-26-17-7-8-31-20(17)21(27-22)25-15-4-5-16-14(10-15)12-24-28-16/h3-10,12H,11H2,1-2H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 432.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10194817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).