2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid

C40H45ClFN7O6 — CID 156885476

About 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid

2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid (PubChem CID 156885476) has the molecular formula C40H45ClFN7O6 and a molecular weight of 774.29 g/mol. Its IUPAC name is 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid
• PubChem CID: 156885476
• Molecular Formula: C40H45ClFN7O6
• Molecular Weight: 774.29 g/mol
• Exact Mass: 773.31
• IUPAC Name: 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(N3CCN(CC4CC(OCC(=O)O)C4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C40H45ClFN7O6/c1-40(2,3)55-39(53)49-15-14-48(22-26(49)8-9-43)37-31-20-32(41)34(30-19-27(50)18-25-6-4-5-7-29(25)30)35(42)36(31)44-38(45-37)47-12-10-46(11-13-47)21-24-16-28(17-24)54-23-33(51)52/h4-7,18-20,24,26,28,50H,8,10-17,21-23H2,1-3H3,(H,51,52)/t24?,26-,28?/m0/s1
• InChIKey: VKFBFHDWWFANAR-ONOXOHQJSA-N
• XLogP: 6.29
• TPSA: 155.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.29
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid?

The IUPAC name of 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid (CID 156885476) is 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid.

What is the SMILES notation for 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid?

The canonical SMILES for 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid is CC(C)(C)OC(=O)N1CCN(c2nc(N3CCN(CC4CC(OCC(=O)O)C4)CC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid?

The InChIKey is VKFBFHDWWFANAR-ONOXOHQJSA-N. The full InChI is InChI=1S/C40H45ClFN7O6/c1-40(2,3)55-39(53)49-15-14-48(22-26(49)8-9-43)37-31-20-32(41)34(30-19-27(50)18-25-6-4-5-7-29(25)30)35(42)36(31)44-38(45-37)47-12-10-46(11-13-47)21-24-16-28(17-24)54-23-33(51)52/h4-7,18-20,24,26,28,50H,8,10-17,21-23H2,1-3H3,(H,51,52)/t24?,26-,28?/m0/s1.

What are the key properties of 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid?

2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid has a molecular weight of 774.29 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-chloro-4-[(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]piperazin-1-yl]methyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 156885476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).