4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine

C21H16N6S — CID 126962190

IUPAC4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc(-c2ccsc2)c1
InChIInChI=1S/C21H16N6S/c1-3-14(15-8-10-28-13-15)11-16(4-1)24-21-22-9-7-20(26-21)25-18-5-2-6-19-17(18)12-23-27-19/h1-13H,(H,23,27)(H2,22,24,25,26)
InChIKeyKNYKJRUDNFMFMZ-UHFFFAOYSA-N
MW384.47 g/mol
LogP5.57
Rot. Bonds5

About 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine

4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 126962190) has the molecular formula C21H16N6S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
PubChem CID126962190
Molecular FormulaC21H16N6S
Molecular Weight384.47 g/mol
Exact Mass384.12
IUPAC Name4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
SMILESc1cc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc(-c2ccsc2)c1
InChIInChI=1S/C21H16N6S/c1-3-14(15-8-10-28-13-15)11-16(4-1)24-21-22-9-7-20(26-21)25-18-5-2-6-19-17(18)12-23-27-19/h1-13H,(H,23,27)(H2,22,24,25,26)
InChIKeyKNYKJRUDNFMFMZ-UHFFFAOYSA-N
XLogP5.57
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine (CID 126962190) is 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine is c1cc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc(-c2ccsc2)c1.
What is the InChIKey of 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KNYKJRUDNFMFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6S/c1-3-14(15-8-10-28-13-15)11-16(4-1)24-21-22-9-7-20(26-21)25-18-5-2-6-19-17(18)12-23-27-19/h1-13H,(H,23,27)(H2,22,24,25,26).
What are the key properties of 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine?
4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 384.47 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-4-yl)-2-N-(3-thiophen-3-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 126962190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).