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

C28H34N10O2S — CID 67376079

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

2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 67376079) has the molecular formula C28H34N10O2S and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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 Name: 2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 67376079
• Molecular Formula: C28H34N10O2S
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
• SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C(=O)N5CCN(C)CC5)C4)cc3)nn3cccc23)n[nH]1
• InChI: InChI=1S/C28H34N10O2S/c1-19-16-24(33-32-19)30-26-23-4-3-10-38(23)34-28(31-26)41-22-7-5-21(6-8-22)29-25(39)18-36-11-9-20(17-36)27(40)37-14-12-35(2)13-15-37/h3-8,10,16,20H,9,11-15,17-18H2,1-2H3,(H,29,39)(H2,30,31,32,33,34)/t20-/m0/s1
• InChIKey: MWZSZPNAQATYTI-FQEVSTJZSA-N
• XLogP: 2.69
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (CID 67376079) is 2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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)CN4CC[C@H](C(=O)N5CCN(C)CC5)C4)cc3)nn3cccc23)n[nH]1.

What is the InChIKey of 2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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 MWZSZPNAQATYTI-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34N10O2S/c1-19-16-24(33-32-19)30-26-23-4-3-10-38(23)34-28(31-26)41-22-7-5-21(6-8-22)29-25(39)18-36-11-9-20(17-36)27(40)37-14-12-35(2)13-15-37/h3-8,10,16,20H,9,11-15,17-18H2,1-2H3,(H,29,39)(H2,30,31,32,33,34)/t20-/m0/s1.

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

2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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 574.72 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-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 67376079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).