2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

C23H26N8OS — CID 56681964

IUPAC2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H26N8OS/c1-15-13-20(29-28-15)26-22-19-7-4-12-31(19)30-23(27-22)33-18-10-8-17(9-11-18)25-21(32)14-24-16-5-2-3-6-16/h4,7-13,16,24H,2-3,5-6,14H2,1H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyQKYQHNYADWTLSP-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.13
Rot. Bonds8

About 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 56681964) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
PubChem CID56681964
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H26N8OS/c1-15-13-20(29-28-15)26-22-19-7-4-12-31(19)30-23(27-22)33-18-10-8-17(9-11-18)25-21(32)14-24-16-5-2-3-6-16/h4,7-13,16,24H,2-3,5-6,14H2,1H3,(H,25,32)(H2,26,27,28,29,30)
InChIKeyQKYQHNYADWTLSP-UHFFFAOYSA-N
XLogP4.13
TPSA112.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (CID 56681964) is 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CNC4CCCC4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is QKYQHNYADWTLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-15-13-20(29-28-15)26-22-19-7-4-12-31(19)30-23(27-22)33-18-10-8-17(9-11-18)25-21(32)14-24-16-5-2-3-6-16/h4,7-13,16,24H,2-3,5-6,14H2,1H3,(H,25,32)(H2,26,27,28,29,30).
What are the key properties of 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 462.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylamino)-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 56681964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).