4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine

C24H31F2N4OP — CID 172679319

IUPAC4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cc(P(C)(C)=O)c(NC(C)C)cc2n1
InChIInChI=1S/C24H31F2N4OP/c1-13(2)27-21-12-20-19(11-22(21)32(6,7)31)24(30-16(5)29-20)28-15(4)17-9-8-10-18(14(17)3)23(25)26/h8-13,15,23,27H,1-7H3,(H,28,29,30)/t15-/m1/s1
InChIKeyAEIIGNYEIIRMCX-OAHLLOKOSA-N
MW460.51 g/mol
LogP6.43
Rot. Bonds7

About 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine

4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine (PubChem CID 172679319) has the molecular formula C24H31F2N4OP and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
PubChem CID172679319
Molecular FormulaC24H31F2N4OP
Molecular Weight460.51 g/mol
Exact Mass460.22
IUPAC Name4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cc(P(C)(C)=O)c(NC(C)C)cc2n1
InChIInChI=1S/C24H31F2N4OP/c1-13(2)27-21-12-20-19(11-22(21)32(6,7)31)24(30-16(5)29-20)28-15(4)17-9-8-10-18(14(17)3)23(25)26/h8-13,15,23,27H,1-7H3,(H,28,29,30)/t15-/m1/s1
InChIKeyAEIIGNYEIIRMCX-OAHLLOKOSA-N
XLogP6.43
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 56.43
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-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-2-methylquinazolin-4-amine
CID 166541195
6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166014
7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166046
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
6-cyclobutyl-7-dimethylphosphoryl-2-methyl-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175261822
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
6-(1-azabicyclo[2.2.2]octan-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750804
N-[(1R)-1-(3-bromo-2-fluorophenyl)ethyl]-6-dimethylphosphoryl-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 166073130
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 167166071
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-methoxy-2-methylquinazolin-7-ol
CID 169087318

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine?
The IUPAC name of 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine (CID 172679319) is 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine.
What is the SMILES notation for 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine?
The canonical SMILES for 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2C)c2cc(P(C)(C)=O)c(NC(C)C)cc2n1.
What is the InChIKey of 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine?
The InChIKey is AEIIGNYEIIRMCX-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H31F2N4OP/c1-13(2)27-21-12-20-19(11-22(21)32(6,7)31)24(30-16(5)29-20)28-15(4)17-9-8-10-18(14(17)3)23(25)26/h8-13,15,23,27H,1-7H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine?
4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine has a molecular weight of 460.51 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine is sourced from PubChem (CID 172679319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).