1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C27H31ClN8O5S — CID 164925205

About 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 164925205) has the molecular formula C27H31ClN8O5S and a molecular weight of 615.12 g/mol. Its IUPAC name is 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 164925205
• Molecular Formula: C27H31ClN8O5S
• Molecular Weight: 615.12 g/mol
• Exact Mass: 614.18
• IUPAC Name: 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)C(S(=O)(=O)n3cnc4nccnc43)C2)C1
• InChI: InChI=1S/C27H31ClN8O5S/c1-3-22(38)34-13-17(14-34)33-8-9-35(24(15-33)42(40,41)36-16-32-25-26(36)30-7-6-29-25)23(39)12-31-20-10-18(27(2)4-5-27)19(28)11-21(20)37/h3,6-7,10-11,16-17,24,31,37H,1,4-5,8-9,12-15H2,2H3
• InChIKey: DXXRYTZHWJAIHR-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 153.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.12
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 164925205) is 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4(C)CC4)c(Cl)cc3O)C(S(=O)(=O)n3cnc4nccnc43)C2)C1.

What is the InChIKey of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is DXXRYTZHWJAIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O5S/c1-3-22(38)34-13-17(14-34)33-8-9-35(24(15-33)42(40,41)36-16-32-25-26(36)30-7-6-29-25)23(39)12-31-20-10-18(27(2)4-5-27)19(28)11-21(20)37/h3,6-7,10-11,16-17,24,31,37H,1,4-5,8-9,12-15H2,2H3.

What are the key properties of 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 615.12 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]-3-imidazo[4,5-b]pyrazin-3-ylsulfonylpiperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164925205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).