[(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid

C26H29ClN12O3 — CID 130364332

About [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid

[(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid (PubChem CID 130364332) has the molecular formula C26H29ClN12O3 and a molecular weight of 593.05 g/mol. Its IUPAC name is [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
• PubChem CID: 130364332
• Molecular Formula: C26H29ClN12O3
• Molecular Weight: 593.05 g/mol
• Exact Mass: 592.22
• IUPAC Name: [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
• SMILES: C[C@H](NC1CN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC[C@@H]1N(C)C(=O)O)C(N)=O
• InChI: InChI=1S/C26H29ClN12O3/c1-13(22(30)40)32-18-12-38(6-5-19(18)37(2)26(41)42)20-8-14(9-28)7-17(21(20)27)34-25-35-23(33-15-3-4-15)24-31-11-16(10-29)39(24)36-25/h7-8,11,13,15,18-19,32H,3-6,12H2,1-2H3,(H2,30,40)(H,41,42)(H2,33,34,35,36)/t13-,18?,19-/m0/s1
• InChIKey: MEMSVHNESMNJNL-IMWIMMFESA-N
• XLogP: 1.86
• TPSA: 213.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.05
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

The IUPAC name of [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid (CID 130364332) is [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid.

What is the SMILES notation for [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

The canonical SMILES for [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid is C[C@H](NC1CN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)CC[C@@H]1N(C)C(=O)O)C(N)=O.

What is the InChIKey of [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

The InChIKey is MEMSVHNESMNJNL-IMWIMMFESA-N. The full InChI is InChI=1S/C26H29ClN12O3/c1-13(22(30)40)32-18-12-38(6-5-19(18)37(2)26(41)42)20-8-14(9-28)7-17(21(20)27)34-25-35-23(33-15-3-4-15)24-31-11-16(10-29)39(24)36-25/h7-8,11,13,15,18-19,32H,3-6,12H2,1-2H3,(H2,30,40)(H,41,42)(H2,33,34,35,36)/t13-,18?,19-/m0/s1.

What are the key properties of [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid?

[(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 593.05 g/mol, XLogP of 1.86, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-3-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 130364332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).