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

C19H14N6S — CID 46224695

IUPAC4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2)n1
InChIInChI=1S/C19H14N6S/c20-19-21-8-7-17(23-19)22-12-5-6-14-13(10-12)18(25-24-14)16-9-11-3-1-2-4-15(11)26-16/h1-10H,(H,24,25)(H3,20,21,22,23)
InChIKeyLKOUCBSSBZXDFY-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.56
Rot. Bonds3

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

4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine (PubChem CID 46224695) has the molecular formula C19H14N6S and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
PubChem CID46224695
Molecular FormulaC19H14N6S
Molecular Weight358.43 g/mol
Exact Mass358.10
IUPAC Name4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine
SMILESNc1nccc(Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2)n1
InChIInChI=1S/C19H14N6S/c20-19-21-8-7-17(23-19)22-12-5-6-14-13(10-12)18(25-24-14)16-9-11-3-1-2-4-15(11)26-16/h1-10H,(H,24,25)(H3,20,21,22,23)
InChIKeyLKOUCBSSBZXDFY-UHFFFAOYSA-N
XLogP4.56
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine (CID 46224695) is 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine is Nc1nccc(Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2)n1.
What is the InChIKey of 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
The InChIKey is LKOUCBSSBZXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6S/c20-19-21-8-7-17(23-19)22-12-5-6-14-13(10-12)18(25-24-14)16-9-11-3-1-2-4-15(11)26-16/h1-10H,(H,24,25)(H3,20,21,22,23).
What are the key properties of 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine?
4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine has a molecular weight of 358.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 46224695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).