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

C20H16N6OS — CID 59130290

IUPAC4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C20H16N6OS/c1-27-15-5-2-13(3-6-15)23-20-24-17-8-9-28-18(17)19(25-20)22-14-4-7-16-12(10-14)11-21-26-16/h2-11H,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyNHWARZRBHBWEMO-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.06
Rot. Bonds5

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

4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130290) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130290
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C20H16N6OS/c1-27-15-5-2-13(3-6-15)23-20-24-17-8-9-28-18(17)19(25-20)22-14-4-7-16-12(10-14)11-21-26-16/h2-11H,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyNHWARZRBHBWEMO-UHFFFAOYSA-N
XLogP5.06
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130290) is 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NHWARZRBHBWEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-27-15-5-2-13(3-6-15)23-20-24-17-8-9-28-18(17)19(25-20)22-14-4-7-16-12(10-14)11-21-26-16/h2-11H,1H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 388.46 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).