5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine

C25H23N7S — CID 46224701

IUPAC5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNCCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C25H23N7S/c26-7-3-4-8-32-14-19(24-20(32)13-28-25(27)30-24)16-9-17-12-29-31-23(17)18(10-16)22-11-15-5-1-2-6-21(15)33-22/h1-2,5-6,9-14H,3-4,7-8,26H2,(H,29,31)(H2,27,28,30)
InChIKeyGVHJLQKEXAWMLD-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.18
Rot. Bonds6

About 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine

5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 46224701) has the molecular formula C25H23N7S and a molecular weight of 453.58 g/mol. Its IUPAC name is 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID46224701
Molecular FormulaC25H23N7S
Molecular Weight453.58 g/mol
Exact Mass453.17
IUPAC Name5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNCCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C25H23N7S/c26-7-3-4-8-32-14-19(24-20(32)13-28-25(27)30-24)16-9-17-12-29-31-23(17)18(10-16)22-11-15-5-1-2-6-21(15)33-22/h1-2,5-6,9-14H,3-4,7-8,26H2,(H,29,31)(H2,27,28,30)
InChIKeyGVHJLQKEXAWMLD-UHFFFAOYSA-N
XLogP5.18
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine (CID 46224701) is 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine is NCCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21.
What is the InChIKey of 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is GVHJLQKEXAWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7S/c26-7-3-4-8-32-14-19(24-20(32)13-28-25(27)30-24)16-9-17-12-29-31-23(17)18(10-16)22-11-15-5-1-2-6-21(15)33-22/h1-2,5-6,9-14H,3-4,7-8,26H2,(H,29,31)(H2,27,28,30).
What are the key properties of 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 453.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 46224701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).