(2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide

C30H32ClN11O2 — CID 129057489

About (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide

(2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide (PubChem CID 129057489) has the molecular formula C30H32ClN11O2 and a molecular weight of 614.11 g/mol. Its IUPAC name is (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide
• PubChem CID: 129057489
• Molecular Formula: C30H32ClN11O2
• Molecular Weight: 614.11 g/mol
• Exact Mass: 613.24
• IUPAC Name: (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide
• SMILES: CCN(Cc1ccc(OC)cc1)c1nc(Nc2cc(C#N)cc(N3CCN([C@@H](C)C(N)=O)CC3)c2Cl)nn2c(C#N)cnc12
• InChI: InChI=1S/C30H32ClN11O2/c1-4-39(18-20-5-7-23(44-3)8-6-20)29-28-35-17-22(16-33)42(28)38-30(37-29)36-24-13-21(15-32)14-25(26(24)31)41-11-9-40(10-12-41)19(2)27(34)43/h5-8,13-14,17,19H,4,9-12,18H2,1-3H3,(H2,34,43)(H,36,38)/t19-/m0/s1
• InChIKey: HOMMTLJIYQXUIV-IBGZPJMESA-N
• XLogP: 3.30
• TPSA: 164.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.11
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
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 (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide?

The IUPAC name of (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide (CID 129057489) is (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide.

What is the SMILES notation for (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide?

The canonical SMILES for (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide is CCN(Cc1ccc(OC)cc1)c1nc(Nc2cc(C#N)cc(N3CCN([C@@H](C)C(N)=O)CC3)c2Cl)nn2c(C#N)cnc12.

What is the InChIKey of (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide?

The InChIKey is HOMMTLJIYQXUIV-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32ClN11O2/c1-4-39(18-20-5-7-23(44-3)8-6-20)29-28-35-17-22(16-33)42(28)38-30(37-29)36-24-13-21(15-32)14-25(26(24)31)41-11-9-40(10-12-41)19(2)27(34)43/h5-8,13-14,17,19H,4,9-12,18H2,1-3H3,(H2,34,43)(H,36,38)/t19-/m0/s1.

What are the key properties of (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide?

(2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide has a molecular weight of 614.11 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 129057489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).