4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine

C31H34ClFN6O — CID 171748800

About 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine

4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine (PubChem CID 171748800) has the molecular formula C31H34ClFN6O and a molecular weight of 561.11 g/mol. Its IUPAC name is 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine
• PubChem CID: 171748800
• Molecular Formula: C31H34ClFN6O
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.25
• IUPAC Name: 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine
• SMILES: CN1CCC[C@H]1COc1nc(N2CC[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cc(N)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C31H34ClFN6O/c1-38-11-4-6-22(38)17-40-31-36-29-25(30(37-31)39-12-10-20-8-9-21(16-39)35-20)15-26(32)27(28(29)33)24-14-19(34)13-18-5-2-3-7-23(18)24/h2-3,5,7,13-15,20-22,35H,4,6,8-12,16-17,34H2,1H3/t20-,21+,22+/m1/s1
• InChIKey: DUIOGEIGVYWVEL-FSSWDIPSSA-N
• XLogP: 5.63
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?

The IUPAC name of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine (CID 171748800) is 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine.

What is the SMILES notation for 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?

The canonical SMILES for 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine is CN1CCC[C@H]1COc1nc(N2CC[C@H]3CC[C@@H](C2)N3)c2cc(Cl)c(-c3cc(N)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?

The InChIKey is DUIOGEIGVYWVEL-FSSWDIPSSA-N. The full InChI is InChI=1S/C31H34ClFN6O/c1-38-11-4-6-22(38)17-40-31-36-29-25(30(37-31)39-12-10-20-8-9-21(16-39)35-20)15-26(32)27(28(29)33)24-14-19(34)13-18-5-2-3-7-23(18)24/h2-3,5,7,13-15,20-22,35H,4,6,8-12,16-17,34H2,1H3/t20-,21+,22+/m1/s1.

What are the key properties of 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine?

4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine has a molecular weight of 561.11 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-amine is sourced from PubChem (CID 171748800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).