4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C30H29F6N7OS — CID 164903955

About 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164903955) has the molecular formula C30H29F6N7OS and a molecular weight of 649.67 g/mol. Its IUPAC name is 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 164903955
• Molecular Formula: C30H29F6N7OS
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.21
• IUPAC Name: 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12)C1C2C[C@H]1CN2
• InChI: InChI=1S/C30H29F6N7OS/c1-42(24-13-7-19(24)38-10-13)26-16-8-17(30(34,35)36)20(15-3-4-18(32)25-23(15)39-27(37)45-25)21(33)22(16)40-28(41-26)44-12-29-5-2-6-43(29)11-14(31)9-29/h3-4,8,13-14,19,24,38H,2,5-7,9-12H2,1H3,(H2,37,39)/t13-,14+,19?,24?,29-/m0/s1
• InChIKey: HMGQFFYXQYXCQI-DPOOLUFOSA-N
• XLogP: 5.54
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 164903955) is 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12)C1C2C[C@H]1CN2.

What is the InChIKey of 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is HMGQFFYXQYXCQI-DPOOLUFOSA-N. The full InChI is InChI=1S/C30H29F6N7OS/c1-42(24-13-7-19(24)38-10-13)26-16-8-17(30(34,35)36)20(15-3-4-18(32)25-23(15)39-27(37)45-25)21(33)22(16)40-28(41-26)44-12-29-5-2-6-43(29)11-14(31)9-29/h3-4,8,13-14,19,24,38H,2,5-7,9-12H2,1H3,(H2,37,39)/t13-,14+,19?,24?,29-/m0/s1.

What are the key properties of 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 649.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).