2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide

About 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide

2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 67294019) has the molecular formula C31H41N9O2S and a molecular weight of 603.80 g/mol. Its IUPAC name is 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name	2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide
PubChem CID	67294019
Molecular Formula	C31H41N9O2S
Molecular Weight	603.80 g/mol
Exact Mass	603.31
IUPAC Name	2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide
SMILES	Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(OCCCN5CCCCCC5)C4)cc3)nc3cccn23)n[nH]1
InChI	InChI=1S/C31H41N9O2S/c1-23-20-27(37-36-23)33-30-35-31(34-28-8-6-17-40(28)30)43-26-11-9-24(10-12-26)32-29(41)22-39-18-13-25(21-39)42-19-7-16-38-14-4-2-3-5-15-38/h6,8-12,17,20,25H,2-5,7,13-16,18-19,21-22H2,1H3,(H,32,41)(H2,33,34,35,36,37)
InChIKey	TYFQRHCEVUBUPX-UHFFFAOYSA-N
XLogP	4.95
TPSA	115.71 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide?

The IUPAC name of 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide (CID 67294019) is 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide?

The canonical SMILES for 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CCC(OCCCN5CCCCCC5)C4)cc3)nc3cccn23)n[nH]1.

What is the InChIKey of 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide?

The InChIKey is TYFQRHCEVUBUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O2S/c1-23-20-27(37-36-23)33-30-35-31(34-28-8-6-17-40(28)30)43-26-11-9-24(10-12-26)32-29(41)22-39-18-13-25(21-39)42-19-7-16-38-14-4-2-3-5-15-38/h6,8-12,17,20,25H,2-5,7,13-16,18-19,21-22H2,1H3,(H,32,41)(H2,33,34,35,36,37).

What are the key properties of 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide?

2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 603.80 g/mol, XLogP of 4.95, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(azepan-1-yl)propoxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 67294019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).