[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea

C26H25N9O3 — CID 90102985

About [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea

[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea (PubChem CID 90102985) has the molecular formula C26H25N9O3 and a molecular weight of 511.55 g/mol. Its IUPAC name is [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea.

Molecular Properties

• Compound Name: [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea
• PubChem CID: 90102985
• Molecular Formula: C26H25N9O3
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.21
• IUPAC Name: [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea
• SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(NC(N)=O)c3)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C26H25N9O3/c1-14-8-9-34-21(14)25(37)35(18-6-4-3-5-7-18)24(33-34)15(2)31-23-20(22(27)29-13-30-23)16-10-17(32-26(28)38)12-19(36)11-16/h3-13,15,36H,1-2H3,(H3,28,32,38)(H3,27,29,30,31)/t15-/m0/s1
• InChIKey: SNUCKEBUVQRRQG-HNNXBMFYSA-N
• XLogP: 3.20
• TPSA: 178.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea?

The IUPAC name of [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea (CID 90102985) is [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea.

What is the SMILES notation for [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea?

The canonical SMILES for [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(NC(N)=O)c3)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea?

The InChIKey is SNUCKEBUVQRRQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25N9O3/c1-14-8-9-34-21(14)25(37)35(18-6-4-3-5-7-18)24(33-34)15(2)31-23-20(22(27)29-13-30-23)16-10-17(32-26(28)38)12-19(36)11-16/h3-13,15,36H,1-2H3,(H3,28,32,38)(H3,27,29,30,31)/t15-/m0/s1.

What are the key properties of [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea?

[3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea has a molecular weight of 511.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-amino-6-[[(1S)-1-(5-methyl-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidin-5-yl]-5-hydroxyphenyl]urea is sourced from PubChem (CID 90102985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).