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

C29H29F6N7OS — CID 164903947

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

7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 164903947) has the molecular formula C29H29F6N7OS and a molecular weight of 637.65 g/mol. Its IUPAC name is 7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 164903947
• Molecular Formula: C29H29F6N7OS
• Molecular Weight: 637.65 g/mol
• Exact Mass: 637.21
• IUPAC Name: 7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12)[C@H]1CNC[C@H]1F
• InChI: InChI=1S/C29H29F6N7OS/c1-41(22-11-37-10-20(22)32)25-17-7-18(29(33,34)35)16(15-3-4-19(31)24-23(15)39-26(36)44-24)8-21(17)38-27(40-25)43-13-28-5-2-6-42(28)12-14(30)9-28/h3-4,7-8,14,20,22,37H,2,5-6,9-13H2,1H3,(H2,36,39)/t14-,20-,22+,28+/m1/s1
• InChIKey: QBPGFTATHSSWNW-CXFKYKMWSA-N
• XLogP: 5.35
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 164903947) is 7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is CN(c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2cc(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12)[C@H]1CNC[C@H]1F.

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

The InChIKey is QBPGFTATHSSWNW-CXFKYKMWSA-N. The full InChI is InChI=1S/C29H29F6N7OS/c1-41(22-11-37-10-20(22)32)25-17-7-18(29(33,34)35)16(15-3-4-19(31)24-23(15)39-26(36)44-24)8-21(17)38-27(40-25)43-13-28-5-2-6-42(28)12-14(30)9-28/h3-4,7-8,14,20,22,37H,2,5-6,9-13H2,1H3,(H2,36,39)/t14-,20-,22+,28+/m1/s1.

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

7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 637.65 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).