2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C30H31ClN10O3S — CID 118253367

About 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253367) has the molecular formula C30H31ClN10O3S and a molecular weight of 647.17 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• PubChem CID: 118253367
• Molecular Formula: C30H31ClN10O3S
• Molecular Weight: 647.17 g/mol
• Exact Mass: 646.20
• IUPAC Name: 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
• SMILES: COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCN5C(CCS5(O)O)C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
• InChI: InChI=1S/C30H31ClN10O3S/c1-44-24-6-2-19(3-7-24)17-39(21-4-5-21)29-28-34-16-23(15-33)41(28)37-30(36-29)35-25-12-20(14-32)13-26(27(25)31)38-9-10-40-22(18-38)8-11-45(40,42)43/h2-3,6-7,12-13,16,21-22,42-43H,4-5,8-11,17-18H2,1H3,(H,35,37)
• InChIKey: LYESYYKKQPETDJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 162.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.17
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
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 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The IUPAC name of 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253367) is 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

What is the SMILES notation for 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The canonical SMILES for 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCN5C(CCS5(O)O)C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1.

What is the InChIKey of 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

The InChIKey is LYESYYKKQPETDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN10O3S/c1-44-24-6-2-19(3-7-24)17-39(21-4-5-21)29-28-34-16-23(15-33)41(28)37-30(36-29)35-25-12-20(14-32)13-26(27(25)31)38-9-10-40-22(18-38)8-11-45(40,42)43/h2-3,6-7,12-13,16,21-22,42-43H,4-5,8-11,17-18H2,1H3,(H,35,37).

What are the key properties of 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?

2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 647.17 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).