[5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone

C20H20N6OS — CID 145211847

IUPAC[5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone
SMILESCc1cc(C)c(-n2ncc(C(=O)c3cc4cc(C)c(NS)cc4[nH]3)c2N)cn1
InChIInChI=1S/C20H20N6OS/c1-10-5-13-6-17(24-16(13)7-15(10)25-28)19(27)14-8-23-26(20(14)21)18-9-22-12(3)4-11(18)2/h4-9,24-25,28H,21H2,1-3H3
InChIKeyUCGMZHQPHHWEDG-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.74
Rot. Bonds4

About [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone

[5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone (PubChem CID 145211847) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone
PubChem CID145211847
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name[5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone
SMILESCc1cc(C)c(-n2ncc(C(=O)c3cc4cc(C)c(NS)cc4[nH]3)c2N)cn1
InChIInChI=1S/C20H20N6OS/c1-10-5-13-6-17(24-16(13)7-15(10)25-28)19(27)14-8-23-26(20(14)21)18-9-22-12(3)4-11(18)2/h4-9,24-25,28H,21H2,1-3H3
InChIKeyUCGMZHQPHHWEDG-UHFFFAOYSA-N
XLogP3.74
TPSA101.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone (CID 145211847) is [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone is Cc1cc(C)c(-n2ncc(C(=O)c3cc4cc(C)c(NS)cc4[nH]3)c2N)cn1.
What is the InChIKey of [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone?
The InChIKey is UCGMZHQPHHWEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-10-5-13-6-17(24-16(13)7-15(10)25-28)19(27)14-8-23-26(20(14)21)18-9-22-12(3)4-11(18)2/h4-9,24-25,28H,21H2,1-3H3.
What are the key properties of [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone?
[5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone has a molecular weight of 392.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4,6-dimethyl-3-pyridinyl)pyrazol-4-yl]-[5-methyl-6-(sulfanylamino)-1H-indol-2-yl]methanone is sourced from PubChem (CID 145211847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).