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

C27H29ClF3N7O2S — CID 164878487

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

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 164878487) has the molecular formula C27H29ClF3N7O2S and a molecular weight of 608.09 g/mol. Its IUPAC name is 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 164878487
• Molecular Formula: C27H29ClF3N7O2S
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.17
• IUPAC Name: 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CO[C@@H]1C[C@@H](COc2nc(N3CCNCC(F)(F)C3)c3cc(Cl)c(-c4cccc5sc(N)nc45)c(F)c3n2)N(C)C1
• InChI: InChI=1S/C27H29ClF3N7O2S/c1-37-10-15(39-2)8-14(37)11-40-26-35-23-17(24(36-26)38-7-6-33-12-27(30,31)13-38)9-18(28)20(21(23)29)16-4-3-5-19-22(16)34-25(32)41-19/h3-5,9,14-15,33H,6-8,10-13H2,1-2H3,(H2,32,34)/t14-,15+/m0/s1
• InChIKey: AHGWOGFBVOJYCZ-LSDHHAIUSA-N
• XLogP: 4.42
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 164878487) is 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine is CO[C@@H]1C[C@@H](COc2nc(N3CCNCC(F)(F)C3)c3cc(Cl)c(-c4cccc5sc(N)nc45)c(F)c3n2)N(C)C1.

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

The InChIKey is AHGWOGFBVOJYCZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C27H29ClF3N7O2S/c1-37-10-15(39-2)8-14(37)11-40-26-35-23-17(24(36-26)38-7-6-33-12-27(30,31)13-38)9-18(28)20(21(23)29)16-4-3-5-19-22(16)34-25(32)41-19/h3-5,9,14-15,33H,6-8,10-13H2,1-2H3,(H2,32,34)/t14-,15+/m0/s1.

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

4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 608.09 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164878487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).