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

C34H37ClFN5O6 — CID 175402150

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

tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 175402150) has the molecular formula C34H37ClFN5O6 and a molecular weight of 666.15 g/mol. Its IUPAC name is tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 175402150
• Molecular Formula: C34H37ClFN5O6
• Molecular Weight: 666.15 g/mol
• Exact Mass: 665.24
• IUPAC Name: tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: COC(OC)C(C)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/C34H37ClFN5O6/c1-19(31(44-5)45-6)46-32-38-29-25(17-26(35)27(28(29)36)24-16-22(42)15-20-9-7-8-10-23(20)24)30(39-32)40-13-14-41(21(18-40)11-12-37)33(43)47-34(2,3)4/h7-10,15-17,19,21,31,42H,11,13-14,18H2,1-6H3/t19?,21-/m0/s1
• InChIKey: MKVRVNMYEFFFLL-QWAKEFERSA-N
• XLogP: 6.67
• TPSA: 130.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.15
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 175402150) is tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is COC(OC)C(C)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-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is MKVRVNMYEFFFLL-QWAKEFERSA-N. The full InChI is InChI=1S/C34H37ClFN5O6/c1-19(31(44-5)45-6)46-32-38-29-25(17-26(35)27(28(29)36)24-16-22(42)15-20-9-7-8-10-23(20)24)30(39-32)40-13-14-41(21(18-40)11-12-37)33(43)47-34(2,3)4/h7-10,15-17,19,21,31,42H,11,13-14,18H2,1-6H3/t19?,21-/m0/s1.

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

tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 666.15 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[6-chloro-2-(1,1-dimethoxypropan-2-yloxy)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).