3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol

C24H20N6OS — CID 46224704

IUPAC3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCCO
InChIInChI=1S/C24H20N6OS/c25-24-26-12-19-23(28-24)18(13-30(19)6-3-7-31)15-8-16-11-27-29-22(16)17(9-15)21-10-14-4-1-2-5-20(14)32-21/h1-2,4-5,8-13,31H,3,6-7H2,(H,27,29)(H2,25,26,28)
InChIKeyHWXHSZQIVLBJNL-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.82
Rot. Bonds5

About 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol

3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol (PubChem CID 46224704) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol
PubChem CID46224704
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCCO
InChIInChI=1S/C24H20N6OS/c25-24-26-12-19-23(28-24)18(13-30(19)6-3-7-31)15-8-16-11-27-29-22(16)17(9-15)21-10-14-4-1-2-5-20(14)32-21/h1-2,4-5,8-13,31H,3,6-7H2,(H,27,29)(H2,25,26,28)
InChIKeyHWXHSZQIVLBJNL-UHFFFAOYSA-N
XLogP4.82
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol?
The IUPAC name of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol (CID 46224704) is 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol.
What is the SMILES notation for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol?
The canonical SMILES for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol is Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCCO.
What is the InChIKey of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol?
The InChIKey is HWXHSZQIVLBJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c25-24-26-12-19-23(28-24)18(13-30(19)6-3-7-31)15-8-16-11-27-29-22(16)17(9-15)21-10-14-4-1-2-5-20(14)32-21/h1-2,4-5,8-13,31H,3,6-7H2,(H,27,29)(H2,25,26,28).
What are the key properties of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol?
3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol has a molecular weight of 440.53 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propan-1-ol is sourced from PubChem (CID 46224704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).