3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine

C29H31ClFN5S — CID 170101049

About 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine

3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine (PubChem CID 170101049) has the molecular formula C29H31ClFN5S and a molecular weight of 536.12 g/mol. Its IUPAC name is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine
• PubChem CID: 170101049
• Molecular Formula: C29H31ClFN5S
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.20
• IUPAC Name: 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCSc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H31ClFN5S/c1-35(2)13-6-14-37-29-33-27-23(28(34-29)36-16-19-11-12-20(17-36)32-19)15-24(30)25(26(27)31)22-10-5-8-18-7-3-4-9-21(18)22/h3-5,7-10,15,19-20,32H,6,11-14,16-17H2,1-2H3
• InChIKey: FFUVNPRVJQLMGL-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine (CID 170101049) is 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine is CN(C)CCCSc1nc(N2CC3CCC(C2)N3)c2cc(Cl)c(-c3cccc4ccccc34)c(F)c2n1.

What is the InChIKey of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?

The InChIKey is FFUVNPRVJQLMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5S/c1-35(2)13-6-14-37-29-33-27-23(28(34-29)36-16-19-11-12-20(17-36)32-19)15-24(30)25(26(27)31)22-10-5-8-18-7-3-4-9-21(18)22/h3-5,7-10,15,19-20,32H,6,11-14,16-17H2,1-2H3.

What are the key properties of 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine?

3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine has a molecular weight of 536.12 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]sulfanyl-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170101049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).