7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

C30H29ClF2N8OS — CID 166823148

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (PubChem CID 166823148) has the molecular formula C30H29ClF2N8OS and a molecular weight of 623.13 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
• PubChem CID: 166823148
• Molecular Formula: C30H29ClF2N8OS
• Molecular Weight: 623.13 g/mol
• Exact Mass: 622.18
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(NC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C30H29ClF2N8OS/c1-3-22(42)40-9-11-41(12-10-40)27-18-13-20(31)23(17-6-7-21(32)28-26(17)38-30(35)43-28)24(33)25(18)37-29(19(27)14-34)36-15-16-5-4-8-39(16)2/h3,6-7,13,16H,1,4-5,8-12,15H2,2H3,(H2,35,38)(H,36,37)/t16-/m0/s1
• InChIKey: IZBWHPPTSIKOBL-INIZCTEOSA-N
• XLogP: 5.24
• TPSA: 114.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.13
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile (CID 166823148) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(NC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)CC1.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

The InChIKey is IZBWHPPTSIKOBL-INIZCTEOSA-N. The full InChI is InChI=1S/C30H29ClF2N8OS/c1-3-22(42)40-9-11-41(12-10-40)27-18-13-20(31)23(17-6-7-21(32)28-26(17)38-30(35)43-28)24(33)25(18)37-29(19(27)14-34)36-15-16-5-4-8-39(16)2/h3,6-7,13,16H,1,4-5,8-12,15H2,2H3,(H2,35,38)(H,36,37)/t16-/m0/s1.

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile has a molecular weight of 623.13 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 166823148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).