4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine

C33H34ClF3N6OS — CID 169299990

About 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine (PubChem CID 169299990) has the molecular formula C33H34ClF3N6OS and a molecular weight of 655.19 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine
• PubChem CID: 169299990
• Molecular Formula: C33H34ClF3N6OS
• Molecular Weight: 655.19 g/mol
• Exact Mass: 654.22
• IUPAC Name: 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine
• SMILES: Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C1CC1
• InChI: InChI=1S/C33H34ClF3N6OS/c34-22-10-21-28(27(37)25(22)20-6-7-23(36)29-26(20)24(16-2-3-16)30(38)45-29)40-32(41-31(21)42-13-18-4-5-19(14-42)39-18)44-15-33-8-1-9-43(33)12-17(35)11-33/h6-7,10,16-19,39H,1-5,8-9,11-15,38H2/t17-,18-,19+,33+/m1/s1
• InChIKey: NZPUAWRTDUTRHS-IMCLDEGOSA-N
• XLogP: 6.80
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.19
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine?

The IUPAC name of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine (CID 169299990) is 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine.

What is the SMILES notation for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine?

The canonical SMILES for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine is Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C1CC1.

What is the InChIKey of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine?

The InChIKey is NZPUAWRTDUTRHS-IMCLDEGOSA-N. The full InChI is InChI=1S/C33H34ClF3N6OS/c34-22-10-21-28(27(37)25(22)20-6-7-23(36)29-26(20)24(16-2-3-16)30(38)45-29)40-32(41-31(21)42-13-18-4-5-19(14-42)39-18)44-15-33-8-1-9-43(33)12-17(35)11-33/h6-7,10,16-19,39H,1-5,8-9,11-15,38H2/t17-,18-,19+,33+/m1/s1.

What are the key properties of 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine?

4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine has a molecular weight of 655.19 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyclopropyl-7-fluoro-1-benzothiophen-2-amine is sourced from PubChem (CID 169299990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).