4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine

C27H28ClF3N6OS — CID 164879011

About 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine

4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 164879011) has the molecular formula C27H28ClF3N6OS and a molecular weight of 577.08 g/mol. Its IUPAC name is 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 164879011
• Molecular Formula: C27H28ClF3N6OS
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.17
• IUPAC Name: 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CN1CCC[C@H]1COc1nc(N2CCCC(F)C(F)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
• InChI: InChI=1S/C27H28ClF3N6OS/c1-36-9-3-5-14(36)13-38-27-34-24-16(25(35-27)37-10-4-7-18(29)19(30)12-37)11-17(28)21(22(24)31)15-6-2-8-20-23(15)33-26(32)39-20/h2,6,8,11,14,18-19H,3-5,7,9-10,12-13H2,1H3,(H2,32,33)/t14-,18?,19?/m0/s1
• InChIKey: ALMBAOQOSOVKLD-YCMKEVRSSA-N
• XLogP: 6.03
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 164879011) is 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine is CN1CCC[C@H]1COc1nc(N2CCCC(F)C(F)C2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is ALMBAOQOSOVKLD-YCMKEVRSSA-N. The full InChI is InChI=1S/C27H28ClF3N6OS/c1-36-9-3-5-14(36)13-38-27-34-24-16(25(35-27)37-10-4-7-18(29)19(30)12-37)11-17(28)21(22(24)31)15-6-2-8-20-23(15)33-26(32)39-20/h2,6,8,11,14,18-19H,3-5,7,9-10,12-13H2,1H3,(H2,32,33)/t14-,18?,19?/m0/s1.

What are the key properties of 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine?

4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 577.08 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164879011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).