7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine

C28H29F3N6O2S — CID 177072851

About 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine

7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 177072851) has the molecular formula C28H29F3N6O2S and a molecular weight of 570.64 g/mol. Its IUPAC name is 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 177072851
• Molecular Formula: C28H29F3N6O2S
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.20
• IUPAC Name: 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CC1NCCC1Oc1nc(OC[C@@]23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)ccc12
• InChI: InChI=1S/C28H29F3N6O2S/c1-14-20(7-9-33-14)39-25-18-4-3-16(17-5-6-19(30)24-23(17)34-26(32)40-24)21(31)22(18)35-27(36-25)38-13-28-8-2-10-37(28)12-15(29)11-28/h3-6,14-15,20,33H,2,7-13H2,1H3,(H2,32,34)/t14?,15?,20?,28-/m0/s1
• InChIKey: VOIGIGAPZGOVQT-KCIHUXOVSA-N
• XLogP: 4.85
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 177072851) is 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine is CC1NCCC1Oc1nc(OC[C@@]23CCCN2CC(F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)ccc12.

What is the InChIKey of 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine?

The InChIKey is VOIGIGAPZGOVQT-KCIHUXOVSA-N. The full InChI is InChI=1S/C28H29F3N6O2S/c1-14-20(7-9-33-14)39-25-18-4-3-16(17-5-6-19(30)24-23(17)34-26(32)40-24)21(31)22(18)35-27(36-25)38-13-28-8-2-10-37(28)12-15(29)11-28/h3-6,14-15,20,33H,2,7-13H2,1H3,(H2,32,34)/t14?,15?,20?,28-/m0/s1.

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

7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 570.64 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-methylpyrrolidin-3-yl)oxyquinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177072851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).