2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid

C29H32ClN11O5 — CID 130364267

About 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid

2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid (PubChem CID 130364267) has the molecular formula C29H32ClN11O5 and a molecular weight of 650.10 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid
• PubChem CID: 130364267
• Molecular Formula: C29H32ClN11O5
• Molecular Weight: 650.10 g/mol
• Exact Mass: 649.23
• IUPAC Name: 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid
• SMILES: COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1C(C(=O)O)N1CCOCC1
• InChI: InChI=1S/C29H32ClN11O5/c1-45-29(44)36-20-4-5-40(15-19(20)24(27(42)43)39-6-8-46-9-7-39)22-11-16(12-31)10-21(23(22)30)35-28-37-25(34-17-2-3-17)26-33-14-18(13-32)41(26)38-28/h10-11,14,17,19-20,24H,2-9,15H2,1H3,(H,36,44)(H,42,43)(H2,34,35,37,38)/t19-,20-,24?/m1/s1
• InChIKey: AXXKRUFDSOCFLF-GNPFLCDCSA-N
• XLogP: 2.18
• TPSA: 206.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.10
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid (CID 130364267) is 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid is COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1C(C(=O)O)N1CCOCC1.

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

The InChIKey is AXXKRUFDSOCFLF-GNPFLCDCSA-N. The full InChI is InChI=1S/C29H32ClN11O5/c1-45-29(44)36-20-4-5-40(15-19(20)24(27(42)43)39-6-8-46-9-7-39)22-11-16(12-31)10-21(23(22)30)35-28-37-25(34-17-2-3-17)26-33-14-18(13-32)41(26)38-28/h10-11,14,17,19-20,24H,2-9,15H2,1H3,(H,36,44)(H,42,43)(H2,34,35,37,38)/t19-,20-,24?/m1/s1.

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

2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid has a molecular weight of 650.10 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]-2-morpholin-4-ylacetic acid is sourced from PubChem (CID 130364267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).