6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine

C23H22BrF5N4 — CID 175374890

IUPAC6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(Br)c(NC3CC(F)(F)C3)cc2n1
InChIInChI=1S/C23H22BrF5N4/c1-11-15(5-4-6-17(11)23(27,28)29)12(2)30-21-16-7-18(24)20(8-19(16)31-13(3)32-21)33-14-9-22(25,26)10-14/h4-8,12,14,33H,9-10H2,1-3H3,(H,30,31,32)
InChIKeyNTQNSSVZLVWEBU-UHFFFAOYSA-N
MW529.35 g/mol
LogP7.41
Rot. Bonds5

About 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine

6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine (PubChem CID 175374890) has the molecular formula C23H22BrF5N4 and a molecular weight of 529.35 g/mol. Its IUPAC name is 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine.

Molecular Properties

Compound Name6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
PubChem CID175374890
Molecular FormulaC23H22BrF5N4
Molecular Weight529.35 g/mol
Exact Mass528.09
IUPAC Name6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(Br)c(NC3CC(F)(F)C3)cc2n1
InChIInChI=1S/C23H22BrF5N4/c1-11-15(5-4-6-17(11)23(27,28)29)12(2)30-21-16-7-18(24)20(8-19(16)31-13(3)32-21)33-14-9-22(25,26)10-14/h4-8,12,14,33H,9-10H2,1-3H3,(H,30,31,32)
InChIKeyNTQNSSVZLVWEBU-UHFFFAOYSA-N
XLogP7.41
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-7-N-ethyl-4-N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methylquinazoline-4,7-diamine
CID 167166320
6-bromo-7-cyclopropyloxy-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365665
2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]spiro[7,9-dihydro-[1,4]dioxepino[2,3-g]quinazoline-8,1'-cyclobutane]-4-amine
CID 167153966
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine
CID 164579104
7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166046
N-[(3S)-1-[7-bromo-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]acetamide
CID 175261760
2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine
CID 175374887
6-cyclobutyl-7-dimethylphosphoryl-2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175261822
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
2-methyl-6-(1-methylcyclopropyl)-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one;hydrochloride
CID 171340862

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
The IUPAC name of 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine (CID 175374890) is 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine.
What is the SMILES notation for 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
The canonical SMILES for 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine is Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(Br)c(NC3CC(F)(F)C3)cc2n1.
What is the InChIKey of 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
The InChIKey is NTQNSSVZLVWEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF5N4/c1-11-15(5-4-6-17(11)23(27,28)29)12(2)30-21-16-7-18(24)20(8-19(16)31-13(3)32-21)33-14-9-22(25,26)10-14/h4-8,12,14,33H,9-10H2,1-3H3,(H,30,31,32).
What are the key properties of 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine?
6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine has a molecular weight of 529.35 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-N-(3,3-difluorocyclobutyl)-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine is sourced from PubChem (CID 175374890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).