N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide

C27H27FN4O3 — CID 23627606

IUPACN-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide
SMILESCOc1cc2ncnc(Nc3cc(NC(=O)c4cc(F)cc(C(C)C)c4)ccc3C)c2cc1OC
InChIInChI=1S/C27H27FN4O3/c1-15(2)17-8-18(10-19(28)9-17)27(33)31-20-7-6-16(3)22(11-20)32-26-21-12-24(34-4)25(35-5)13-23(21)29-14-30-26/h6-15H,1-5H3,(H,31,33)(H,29,30,32)
InChIKeyWRQMFJKERGPLCS-UHFFFAOYSA-N
MW474.54 g/mol
LogP6.21
Rot. Bonds7

About N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide

N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide (PubChem CID 23627606) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide
PubChem CID23627606
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC NameN-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide
SMILESCOc1cc2ncnc(Nc3cc(NC(=O)c4cc(F)cc(C(C)C)c4)ccc3C)c2cc1OC
InChIInChI=1S/C27H27FN4O3/c1-15(2)17-8-18(10-19(28)9-17)27(33)31-20-7-6-16(3)22(11-20)32-26-21-12-24(34-4)25(35-5)13-23(21)29-14-30-26/h6-15H,1-5H3,(H,31,33)(H,29,30,32)
InChIKeyWRQMFJKERGPLCS-UHFFFAOYSA-N
XLogP6.21
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]carbamate
CID 56954133
6,7-dimethoxy-N-(2-methyl-4-propan-2-ylphenyl)quinazolin-4-amine;ethane
CID 170967439
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-(3-fluorophenyl)thiophene-2-carboxamide
CID 139236753
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenyl]acetamide
CID 90667704
4-methoxy-N-[4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16746774
N-[3-[[6-methoxy-7-(3-methylsulfonylpropoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 22732258
3-chloro-N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 162673382
4-cyano-N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 22732246
N-[4-[(6-methoxy-7-propoxyquinazolin-4-yl)amino]phenyl]benzamide
CID 59295374
6-[(6,7-dimethoxyquinazolin-4-yl)amino]-N-(4-fluorophenyl)naphthalene-1-carboxamide
CID 59813851
N-[2-chloro-5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluorophenyl]benzamide;hydrochloride
CID 22732318
3-methoxy-4-methyl-N-(4-propan-2-ylphenyl)benzamide
CID 26585658

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide?
The IUPAC name of N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide (CID 23627606) is N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide.
What is the SMILES notation for N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide?
The canonical SMILES for N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide is COc1cc2ncnc(Nc3cc(NC(=O)c4cc(F)cc(C(C)C)c4)ccc3C)c2cc1OC.
What is the InChIKey of N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide?
The InChIKey is WRQMFJKERGPLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-15(2)17-8-18(10-19(28)9-17)27(33)31-20-7-6-16(3)22(11-20)32-26-21-12-24(34-4)25(35-5)13-23(21)29-14-30-26/h6-15H,1-5H3,(H,31,33)(H,29,30,32).
What are the key properties of N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide?
N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide has a molecular weight of 474.54 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-methylphenyl]-3-fluoro-5-propan-2-ylbenzamide is sourced from PubChem (CID 23627606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).