N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine

C22H26F2N3O2P — CID 164568872

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3C)c2cc1P(C)(C)=O
InChIInChI=1S/C22H26F2N3O2P/c1-12-15(8-7-9-16(12)21(23)24)13(2)25-22-17-10-20(30(5,6)28)19(29-4)11-18(17)26-14(3)27-22/h7-11,13,21H,1-6H3,(H,25,26,27)/t13-/m1/s1
InChIKeyXAJDGXBAIBAAIY-CYBMUJFWSA-N
MW433.44 g/mol
LogP5.61
Rot. Bonds6

About N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 164568872) has the molecular formula C22H26F2N3O2P and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
PubChem CID164568872
Molecular FormulaC22H26F2N3O2P
Molecular Weight433.44 g/mol
Exact Mass433.17
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3C)c2cc1P(C)(C)=O
InChIInChI=1S/C22H26F2N3O2P/c1-12-15(8-7-9-16(12)21(23)24)13(2)25-22-17-10-20(30(5,6)28)19(29-4)11-18(17)26-14(3)27-22/h7-11,13,21H,1-6H3,(H,25,26,27)/t13-/m1/s1
InChIKeyXAJDGXBAIBAAIY-CYBMUJFWSA-N
XLogP5.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
CID 172679319
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 167166071
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-2-methylquinazolin-4-amine
CID 166541195
6-dimethylphosphoryl-7-methoxy-2-methyl-N-[(1R)-1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 163592646
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166046
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
CID 164550519

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine (CID 164568872) is N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)F)c3C)c2cc1P(C)(C)=O.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
The InChIKey is XAJDGXBAIBAAIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26F2N3O2P/c1-12-15(8-7-9-16(12)21(23)24)13(2)25-22-17-10-20(30(5,6)28)19(29-4)11-18(17)26-14(3)27-22/h7-11,13,21H,1-6H3,(H,25,26,27)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 433.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 164568872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).