6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine

C31H38ClF2N7O — CID 167161949

About 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine

6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine (PubChem CID 167161949) has the molecular formula C31H38ClF2N7O and a molecular weight of 598.14 g/mol. Its IUPAC name is 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine
• PubChem CID: 167161949
• Molecular Formula: C31H38ClF2N7O
• Molecular Weight: 598.14 g/mol
• Exact Mass: 597.28
• IUPAC Name: 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(C)C
• InChI: InChI=1S/C31H38ClF2N7O/c1-16(2)24-17(3)9-23(35)37-28(24)25-22(32)10-21-27(26(25)34)38-30(39-29(21)40-13-19-5-6-20(14-40)36-19)42-15-31-7-4-8-41(31)12-18(33)11-31/h9-10,16,18-20,36H,4-8,11-15H2,1-3H3,(H2,35,37)/t18-,19?,20?,31+/m1/s1
• InChIKey: IKHQAEBWNLZXOA-RMIANRRMSA-N
• XLogP: 5.39
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.14
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine?

The IUPAC name of 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine (CID 167161949) is 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine.

What is the SMILES notation for 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine?

The canonical SMILES for 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(C)C.

What is the InChIKey of 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine?

The InChIKey is IKHQAEBWNLZXOA-RMIANRRMSA-N. The full InChI is InChI=1S/C31H38ClF2N7O/c1-16(2)24-17(3)9-23(35)37-28(24)25-22(32)10-21-27(26(25)34)38-30(39-29(21)40-13-19-5-6-20(14-40)36-19)42-15-31-7-4-8-41(31)12-18(33)11-31/h9-10,16,18-20,36H,4-8,11-15H2,1-3H3,(H2,35,37)/t18-,19?,20?,31+/m1/s1.

What are the key properties of 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine?

6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine has a molecular weight of 598.14 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-4-(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]-4-methyl-5-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 167161949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).