4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H29ClF3N7O2S — CID 171061702

About 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 171061702) has the molecular formula C29H29ClF3N7O2S and a molecular weight of 632.11 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 171061702
• Molecular Formula: C29H29ClF3N7O2S
• Molecular Weight: 632.11 g/mol
• Exact Mass: 631.17
• IUPAC Name: 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5C[C@H]6COC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C29H29ClF3N7O2S/c30-19-6-18-23(22(33)21(19)17-2-3-20(32)25-24(17)36-27(34)43-25)37-28(42-13-29-4-1-5-40(29)8-14(31)7-29)38-26(18)39-9-15-11-41-12-16(10-39)35-15/h2-3,6,14-16,35H,1,4-5,7-13H2,(H2,34,36)/t14-,15-,16+,29+/m1/s1
• InChIKey: IGHJASBYJOYHFS-VKUCFUFASA-N
• XLogP: 4.55
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.11
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 171061702) is 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(Cl)cc4c(N5C[C@H]6COC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is IGHJASBYJOYHFS-VKUCFUFASA-N. The full InChI is InChI=1S/C29H29ClF3N7O2S/c30-19-6-18-23(22(33)21(19)17-2-3-20(32)25-24(17)36-27(34)43-25)37-28(42-13-29-4-1-5-40(29)8-14(31)7-29)38-26(18)39-9-15-11-41-12-16(10-39)35-15/h2-3,6,14-16,35H,1,4-5,7-13H2,(H2,34,36)/t14-,15-,16+,29+/m1/s1.

What are the key properties of 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 632.11 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 171061702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).