2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol

C24H29F3N3O2P — CID 175261730

IUPAC2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(C(C)(C)O)c(P(C)(C)=O)cc2n1
InChIInChI=1S/C24H29F3N3O2P/c1-13-16(9-8-10-18(13)24(25,26)27)14(2)28-22-17-11-19(23(4,5)31)21(33(6,7)32)12-20(17)29-15(3)30-22/h8-12,14,31H,1-7H3,(H,28,29,30)
InChIKeyYYYYIFRDDAYXRL-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.91
Rot. Bonds5

About 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol

2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol (PubChem CID 175261730) has the molecular formula C24H29F3N3O2P and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
PubChem CID175261730
Molecular FormulaC24H29F3N3O2P
Molecular Weight479.48 g/mol
Exact Mass479.19
IUPAC Name2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
SMILESCc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(C(C)(C)O)c(P(C)(C)=O)cc2n1
InChIInChI=1S/C24H29F3N3O2P/c1-13-16(9-8-10-18(13)24(25,26)27)14(2)28-22-17-11-19(23(4,5)31)21(33(6,7)32)12-20(17)29-15(3)30-22/h8-12,14,31H,1-7H3,(H,28,29,30)
InChIKeyYYYYIFRDDAYXRL-UHFFFAOYSA-N
XLogP5.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
6-cyclobutyl-7-dimethylphosphoryl-2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175261822
7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166046
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
N-[(3S)-1-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 175261810
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
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-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
N-[1-[2-chloro-3-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 175527158
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-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575

Frequently Asked Questions

What is the IUPAC name of 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol?
The IUPAC name of 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol (CID 175261730) is 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol.
What is the SMILES notation for 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol?
The canonical SMILES for 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol is Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(C(C)(C)O)c(P(C)(C)=O)cc2n1.
What is the InChIKey of 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol?
The InChIKey is YYYYIFRDDAYXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N3O2P/c1-13-16(9-8-10-18(13)24(25,26)27)14(2)28-22-17-11-19(23(4,5)31)21(33(6,7)32)12-20(17)29-15(3)30-22/h8-12,14,31H,1-7H3,(H,28,29,30).
What are the key properties of 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol?
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol has a molecular weight of 479.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol is sourced from PubChem (CID 175261730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).