3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide

C25H29ClFN5O — CID 142228789

About 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide

3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide (PubChem CID 142228789) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide
• PubChem CID: 142228789
• Molecular Formula: C25H29ClFN5O
• Molecular Weight: 469.99 g/mol
• Exact Mass: 469.20
• IUPAC Name: 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide
• SMILES: CN(C)c1nc(NCC2CCC(CNC(=O)c3cccc(Cl)c3F)CC2)nc2ccccc12
• InChI: InChI=1S/C25H29ClFN5O/c1-32(2)23-18-6-3-4-9-21(18)30-25(31-23)29-15-17-12-10-16(11-13-17)14-28-24(33)19-7-5-8-20(26)22(19)27/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)(H,29,30,31)
• InChIKey: AMYPFIYCMGPMHC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.99
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide?

The IUPAC name of 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide (CID 142228789) is 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide.

What is the SMILES notation for 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide?

The canonical SMILES for 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide is CN(C)c1nc(NCC2CCC(CNC(=O)c3cccc(Cl)c3F)CC2)nc2ccccc12.

What is the InChIKey of 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide?

The InChIKey is AMYPFIYCMGPMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O/c1-32(2)23-18-6-3-4-9-21(18)30-25(31-23)29-15-17-12-10-16(11-13-17)14-28-24(33)19-7-5-8-20(26)22(19)27/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)(H,29,30,31).

What are the key properties of 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide?

3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide has a molecular weight of 469.99 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 142228789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).