2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile

C23H23N7OS2 — CID 155599797

IUPAC2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2N)n1.N#Cc1cccc(SNC2CCC2)c1
InChIInChI=1S/C12H11N5OS.C11H12N2S/c1-14-11(18)8-5-19-12(17-8)7-4-16-10-6(9(7)13)2-3-15-10;12-8-9-3-1-6-11(7-9)14-13-10-4-2-5-10/h2-5H,1H3,(H,14,18)(H3,13,15,16);1,3,6-7,10,13H,2,4-5H2
InChIKeyRRVBSDBPLYUNNL-UHFFFAOYSA-N
MW477.62 g/mol
LogP4.34
Rot. Bonds5

About 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile

2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile (PubChem CID 155599797) has the molecular formula C23H23N7OS2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile.

Molecular Properties

Compound Name2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile
PubChem CID155599797
Molecular FormulaC23H23N7OS2
Molecular Weight477.62 g/mol
Exact Mass477.14
IUPAC Name2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2N)n1.N#Cc1cccc(SNC2CCC2)c1
InChIInChI=1S/C12H11N5OS.C11H12N2S/c1-14-11(18)8-5-19-12(17-8)7-4-16-10-6(9(7)13)2-3-15-10;12-8-9-3-1-6-11(7-9)14-13-10-4-2-5-10/h2-5H,1H3,(H,14,18)(H3,13,15,16);1,3,6-7,10,13H,2,4-5H2
InChIKeyRRVBSDBPLYUNNL-UHFFFAOYSA-N
XLogP4.34
TPSA132.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile?
The IUPAC name of 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile (CID 155599797) is 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile.
What is the SMILES notation for 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile?
The canonical SMILES for 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile is CNC(=O)c1csc(-c2cnc3[nH]ccc3c2N)n1.N#Cc1cccc(SNC2CCC2)c1.
What is the InChIKey of 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile?
The InChIKey is RRVBSDBPLYUNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS.C11H12N2S/c1-14-11(18)8-5-19-12(17-8)7-4-16-10-6(9(7)13)2-3-15-10;12-8-9-3-1-6-11(7-9)14-13-10-4-2-5-10/h2-5H,1H3,(H,14,18)(H3,13,15,16);1,3,6-7,10,13H,2,4-5H2.
What are the key properties of 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile?
2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile has a molecular weight of 477.62 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)-N-methyl-1,3-thiazole-4-carboxamide;3-(cyclobutylamino)sulfanylbenzonitrile is sourced from PubChem (CID 155599797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).