tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate

C26H38FN5O3 — CID 59551719

IUPACtert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate
SMILESCN1CCN(CCCOc2cc3ncnc(C4CCN(C(=O)OC(C)(C)C)CC4)c3cc2F)CC1
InChIInChI=1S/C26H38FN5O3/c1-26(2,3)35-25(33)32-9-6-19(7-10-32)24-20-16-21(27)23(17-22(20)28-18-29-24)34-15-5-8-31-13-11-30(4)12-14-31/h16-19H,5-15H2,1-4H3
InChIKeyIJGKUKBOTVXHPH-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate (PubChem CID 59551719) has the molecular formula C26H38FN5O3 and a molecular weight of 487.62 g/mol. Its IUPAC name is tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate
PubChem CID59551719
Molecular FormulaC26H38FN5O3
Molecular Weight487.62 g/mol
Exact Mass487.30
IUPAC Nametert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate
SMILESCN1CCN(CCCOc2cc3ncnc(C4CCN(C(=O)OC(C)(C)C)CC4)c3cc2F)CC1
InChIInChI=1S/C26H38FN5O3/c1-26(2,3)35-25(33)32-9-6-19(7-10-32)24-20-16-21(27)23(17-22(20)28-18-29-24)34-15-5-8-31-13-11-30(4)12-14-31/h16-19H,5-15H2,1-4H3
InChIKeyIJGKUKBOTVXHPH-UHFFFAOYSA-N
XLogP3.90
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate (CID 59551719) is tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate is CN1CCN(CCCOc2cc3ncnc(C4CCN(C(=O)OC(C)(C)C)CC4)c3cc2F)CC1.
What is the InChIKey of tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate?
The InChIKey is IJGKUKBOTVXHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O3/c1-26(2,3)35-25(33)32-9-6-19(7-10-32)24-20-16-21(27)23(17-22(20)28-18-29-24)34-15-5-8-31-13-11-30(4)12-14-31/h16-19H,5-15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate has a molecular weight of 487.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-fluoro-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59551719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).