methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate

C27H32ClN11O3 — CID 118253483

About methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate

methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate (PubChem CID 118253483) has the molecular formula C27H32ClN11O3 and a molecular weight of 594.08 g/mol. Its IUPAC name is methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate
• PubChem CID: 118253483
• Molecular Formula: C27H32ClN11O3
• Molecular Weight: 594.08 g/mol
• Exact Mass: 593.24
• IUPAC Name: methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@@H]1NCC(C)(C)O
• InChI: InChI=1S/C27H32ClN11O3/c1-27(2,41)14-32-20-13-38(7-6-18(20)35-26(40)42-3)21-9-15(10-29)8-19(22(21)28)34-25-36-23(33-16-4-5-16)24-31-12-17(11-30)39(24)37-25/h8-9,12,16,18,20,32,41H,4-7,13-14H2,1-3H3,(H,35,40)(H2,33,34,36,37)/t18-,20-/m0/s1
• InChIKey: WCJZAXUZUFJWMP-ICSRJNTNSA-N
• XLogP: 2.50
• TPSA: 188.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.08
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate?

The IUPAC name of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate (CID 118253483) is methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate?

The canonical SMILES for methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate is COC(=O)N[C@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@@H]1NCC(C)(C)O.

What is the InChIKey of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate?

The InChIKey is WCJZAXUZUFJWMP-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H32ClN11O3/c1-27(2,41)14-32-20-13-38(7-6-18(20)35-26(40)42-3)21-9-15(10-29)8-19(22(21)28)34-25-36-23(33-16-4-5-16)24-31-12-17(11-30)39(24)37-25/h8-9,12,16,18,20,32,41H,4-7,13-14H2,1-3H3,(H,35,40)(H2,33,34,36,37)/t18-,20-/m0/s1.

What are the key properties of methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate?

methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate has a molecular weight of 594.08 g/mol, XLogP of 2.50, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-[(2-hydroxy-2-methylpropyl)amino]piperidin-4-yl]carbamate is sourced from PubChem (CID 118253483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).