tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate

C27H33ClFN5O4 — CID 91391095

IUPACtert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCOc1cc2nc(N3CCC(CNC(=O)OC(C)(C)C)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIInChI=1S/C27H33ClFN5O4/c1-27(2,3)38-26(35)30-15-16-8-10-34(11-9-16)25-32-21-14-23(37-5)22(36-4)13-18(21)24(33-25)31-20-7-6-17(28)12-19(20)29/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,30,35)(H,31,32,33)
InChIKeyXWUZOAGPPZRZLJ-UHFFFAOYSA-N
MW546.04 g/mol
LogP5.92
Rot. Bonds7

About tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 91391095) has the molecular formula C27H33ClFN5O4 and a molecular weight of 546.04 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
PubChem CID91391095
Molecular FormulaC27H33ClFN5O4
Molecular Weight546.04 g/mol
Exact Mass545.22
IUPAC Nametert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
SMILESCOc1cc2nc(N3CCC(CNC(=O)OC(C)(C)C)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIInChI=1S/C27H33ClFN5O4/c1-27(2,3)38-26(35)30-15-16-8-10-34(11-9-16)25-32-21-14-23(37-5)22(36-4)13-18(21)24(33-25)31-20-7-6-17(28)12-19(20)29/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,30,35)(H,31,32,33)
InChIKeyXWUZOAGPPZRZLJ-UHFFFAOYSA-N
XLogP5.92
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 68510758
(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 16725056
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
methyl 6-methoxy-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
CID 67209275
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 158046171
tert-butyl N-[[1-[(6-chloroquinoline-2-carbonyl)amino]piperidin-4-yl]methyl]carbamate
CID 155741710
2-[2-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxyethylamino]-2-methoxypropanal
CID 91055671
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile
CID 143548214
4-acetyl-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44532219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate (CID 91391095) is tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate is COc1cc2nc(N3CCC(CNC(=O)OC(C)(C)C)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC.
What is the InChIKey of tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is XWUZOAGPPZRZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O4/c1-27(2,3)38-26(35)30-15-16-8-10-34(11-9-16)25-32-21-14-23(37-5)22(36-4)13-18(21)24(33-25)31-20-7-6-17(28)12-19(20)29/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,30,35)(H,31,32,33).
What are the key properties of tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 546.04 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 91391095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).