6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline

C29H35ClFN5O — CID 174165219

About 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline

6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline (PubChem CID 174165219) has the molecular formula C29H35ClFN5O and a molecular weight of 524.08 g/mol. Its IUPAC name is 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline.

Molecular Properties

• Compound Name: 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline
• PubChem CID: 174165219
• Molecular Formula: C29H35ClFN5O
• Molecular Weight: 524.08 g/mol
• Exact Mass: 523.25
• IUPAC Name: 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline
• SMILES: CC(C)c1ccccc1-c1c(Cl)cc2c(N3C[C@@H]4CC[C@@H](C3)N4)nc(OC[C@@H]3CCCN3C)nc2c1F
• InChI: InChI=1S/C29H35ClFN5O/c1-17(2)21-8-4-5-9-22(21)25-24(30)13-23-27(26(25)31)33-29(37-16-20-7-6-12-35(20)3)34-28(23)36-14-18-10-11-19(15-36)32-18/h4-5,8-9,13,17-20,32H,6-7,10-12,14-16H2,1-3H3/t18-,19-,20-/m0/s1
• InChIKey: ZHUDXBVUYKXWCO-UFYCRDLUSA-N
• XLogP: 5.63
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.08
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline?

The IUPAC name of 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline (CID 174165219) is 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline.

What is the SMILES notation for 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline?

The canonical SMILES for 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline is CC(C)c1ccccc1-c1c(Cl)cc2c(N3C[C@@H]4CC[C@@H](C3)N4)nc(OC[C@@H]3CCCN3C)nc2c1F.

What is the InChIKey of 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline?

The InChIKey is ZHUDXBVUYKXWCO-UFYCRDLUSA-N. The full InChI is InChI=1S/C29H35ClFN5O/c1-17(2)21-8-4-5-9-22(21)25-24(30)13-23-27(26(25)31)33-29(37-16-20-7-6-12-35(20)3)34-28(23)36-14-18-10-11-19(15-36)32-18/h4-5,8-9,13,17-20,32H,6-7,10-12,14-16H2,1-3H3/t18-,19-,20-/m0/s1.

What are the key properties of 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline?

6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline has a molecular weight of 524.08 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(2-propan-2-ylphenyl)quinazoline is sourced from PubChem (CID 174165219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).