1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one

C27H29ClFN5O2 — CID 160596767

About 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one

1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one (PubChem CID 160596767) has the molecular formula C27H29ClFN5O2 and a molecular weight of 510.01 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
• PubChem CID: 160596767
• Molecular Formula: C27H29ClFN5O2
• Molecular Weight: 510.01 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one
• SMILES: CN1CCN(c2ncnc3ccc(NC45CC(CC(=O)COc6ccc(Cl)c(F)c6)(C4)C5)cc23)CC1
• InChI: InChI=1S/C27H29ClFN5O2/c1-33-6-8-34(9-7-33)25-21-10-18(2-5-24(21)30-17-31-25)32-27-14-26(15-27,16-27)12-19(35)13-36-20-3-4-22(28)23(29)11-20/h2-5,10-11,17,32H,6-9,12-16H2,1H3
• InChIKey: RDSSKPCPBOIQSO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.01
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The IUPAC name of 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one (CID 160596767) is 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one.

What is the SMILES notation for 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The canonical SMILES for 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one is CN1CCN(c2ncnc3ccc(NC45CC(CC(=O)COc6ccc(Cl)c(F)c6)(C4)C5)cc23)CC1.

What is the InChIKey of 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

The InChIKey is RDSSKPCPBOIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O2/c1-33-6-8-34(9-7-33)25-21-10-18(2-5-24(21)30-17-31-25)32-27-14-26(15-27,16-27)12-19(35)13-36-20-3-4-22(28)23(29)11-20/h2-5,10-11,17,32H,6-9,12-16H2,1H3.

What are the key properties of 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one?

1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one has a molecular weight of 510.01 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluorophenoxy)-3-[3-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one is sourced from PubChem (CID 160596767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).