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

C22H24N8O2S — CID 53340334

IUPAC2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-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)CN4CC[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H24N8O2S/c1-14-11-19(27-26-14)24-21-18-3-2-9-30(18)28-22(25-21)33-17-6-4-15(5-7-17)23-20(32)12-29-10-8-16(29)13-31/h2-7,9,11,16,31H,8,10,12-13H2,1H3,(H,23,32)(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyBXICKKFGQFJKDR-INIZCTEOSA-N
MW464.56 g/mol
LogP2.66
Rot. Bonds8

About 2-[(2S)-2-(hydroxymethyl)azetidin-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-[(2S)-2-(hydroxymethyl)azetidin-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 53340334) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[(2S)-2-(hydroxymethyl)azetidin-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 Name2-[(2S)-2-(hydroxymethyl)azetidin-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 CID53340334
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-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)CN4CC[C@H]4CO)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H24N8O2S/c1-14-11-19(27-26-14)24-21-18-3-2-9-30(18)28-22(25-21)33-17-6-4-15(5-7-17)23-20(32)12-29-10-8-16(29)13-31/h2-7,9,11,16,31H,8,10,12-13H2,1H3,(H,23,32)(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyBXICKKFGQFJKDR-INIZCTEOSA-N
XLogP2.66
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(hydroxymethyl)azetidin-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-[(2S)-2-(hydroxymethyl)azetidin-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 53340334) is 2-[(2S)-2-(hydroxymethyl)azetidin-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-[(2S)-2-(hydroxymethyl)azetidin-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-[(2S)-2-(hydroxymethyl)azetidin-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]4CO)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(2S)-2-(hydroxymethyl)azetidin-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 BXICKKFGQFJKDR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-14-11-19(27-26-14)24-21-18-3-2-9-30(18)28-22(25-21)33-17-6-4-15(5-7-17)23-20(32)12-29-10-8-16(29)13-31/h2-7,9,11,16,31H,8,10,12-13H2,1H3,(H,23,32)(H2,24,25,26,27,28)/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-(hydroxymethyl)azetidin-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-[(2S)-2-(hydroxymethyl)azetidin-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 464.56 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(hydroxymethyl)azetidin-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 53340334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).