tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C32H31ClFN5O5 — CID 175402127

About tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 175402127) has the molecular formula C32H31ClFN5O5 and a molecular weight of 620.08 g/mol. Its IUPAC name is tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 175402127
• Molecular Formula: C32H31ClFN5O5
• Molecular Weight: 620.08 g/mol
• Exact Mass: 619.20
• IUPAC Name: tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CC(C=O)Oc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C32H31ClFN5O5/c1-18(17-40)43-30-36-28-24(15-25(33)26(27(28)34)23-14-21(41)13-19-7-5-6-8-22(19)23)29(37-30)38-11-12-39(20(16-38)9-10-35)31(42)44-32(2,3)4/h5-8,13-15,17-18,20,41H,9,11-12,16H2,1-4H3/t18?,20-/m0/s1
• InChIKey: CQWGSVZZSOPNEG-IJHRGXPZSA-N
• XLogP: 6.25
• TPSA: 128.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.08
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 175402127) is tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CC(C=O)Oc1nc(N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is CQWGSVZZSOPNEG-IJHRGXPZSA-N. The full InChI is InChI=1S/C32H31ClFN5O5/c1-18(17-40)43-30-36-28-24(15-25(33)26(27(28)34)23-14-21(41)13-19-7-5-6-8-22(19)23)29(37-30)38-11-12-39(20(16-38)9-10-35)31(42)44-32(2,3)4/h5-8,13-15,17-18,20,41H,9,11-12,16H2,1-4H3/t18?,20-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 620.08 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-oxopropan-2-yloxy)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175402127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).