(2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide

C23H24N10O2 — CID 78321889

About (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide

(2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide (PubChem CID 78321889) has the molecular formula C23H24N10O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 78321889
• Molecular Formula: C23H24N10O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide
• SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N[C@@H](Cc3ccc(O)cc3)C(N)=O)c12
• InChI: InChI=1S/C23H24N10O2/c1-12-7-8-33-18(12)23(30-17(20(26)35)9-14-3-5-15(34)6-4-14)31-21(32-33)13(2)29-22-16(10-24)19(25)27-11-28-22/h3-8,11,13,17,34H,9H2,1-2H3,(H2,26,35)(H,30,31,32)(H3,25,27,28,29)/t13-,17-/m0/s1
• InChIKey: VWOMJHNARHYHGE-GUYCJALGSA-N
• XLogP: 1.67
• TPSA: 193.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide (CID 78321889) is (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C#N)nc(N[C@@H](Cc3ccc(O)cc3)C(N)=O)c12.

What is the InChIKey of (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is VWOMJHNARHYHGE-GUYCJALGSA-N. The full InChI is InChI=1S/C23H24N10O2/c1-12-7-8-33-18(12)23(30-17(20(26)35)9-14-3-5-15(34)6-4-14)31-21(32-33)13(2)29-22-16(10-24)19(25)27-11-28-22/h3-8,11,13,17,34H,9H2,1-2H3,(H2,26,35)(H,30,31,32)(H3,25,27,28,29)/t13-,17-/m0/s1.

What are the key properties of (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 472.51 g/mol, XLogP of 1.67, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 78321889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).