2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile

C25H19ClF4N6OSe — CID 175990209

About 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile

2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile (PubChem CID 175990209) has the molecular formula C25H19ClF4N6OSe and a molecular weight of 609.87 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile
• PubChem CID: 175990209
• Molecular Formula: C25H19ClF4N6OSe
• Molecular Weight: 609.87 g/mol
• Exact Mass: 610.04
• IUPAC Name: 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile
• SMILES: N#Cc1c(N)[se]c2cccc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC(F)(F)F)nc4c3F)c12
• InChI: InChI=1S/C25H19ClF4N6OSe/c26-16-6-14-21(20(27)19(16)13-2-1-3-17-18(13)15(7-31)22(32)38-17)34-24(37-10-25(28,29)30)35-23(14)36-8-11-4-5-12(9-36)33-11/h1-3,6,11-12,33H,4-5,8-10,32H2/t11-,12+
• InChIKey: MWMXHYUSXSNKDB-TXEJJXNPSA-N
• XLogP: 4.64
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.87
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile (CID 175990209) is 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile is N#Cc1c(N)[se]c2cccc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC(F)(F)F)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile?

The InChIKey is MWMXHYUSXSNKDB-TXEJJXNPSA-N. The full InChI is InChI=1S/C25H19ClF4N6OSe/c26-16-6-14-21(20(27)19(16)13-2-1-3-17-18(13)15(7-31)22(32)38-17)34-24(37-10-25(28,29)30)35-23(14)36-8-11-4-5-12(9-36)33-11/h1-3,6,11-12,33H,4-5,8-10,32H2/t11-,12+.

What are the key properties of 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile has a molecular weight of 609.87 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2,2,2-trifluoroethoxy)quinazolin-7-yl]-1-benzoselenophene-3-carbonitrile is sourced from PubChem (CID 175990209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).