7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine

About 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine

7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine (PubChem CID 164579104) has the molecular formula C25H30F3N4O2P and a molecular weight of 506.51 g/mol. Its IUPAC name is 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name	7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine
PubChem CID	164579104
Molecular Formula	C25H30F3N4O2P
Molecular Weight	506.51 g/mol
Exact Mass	506.21
IUPAC Name	7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine
SMILES	Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N[C@H]3CCOC3)c(P(C)(C)=O)cc2n1
InChI	InChI=1S/C25H30F3N4O2P/c1-14-18(7-6-8-20(14)25(26,27)28)15(2)29-24-19-11-22(32-17-9-10-34-13-17)23(35(4,5)33)12-21(19)30-16(3)31-24/h6-8,11-12,15,17,32H,9-10,13H2,1-5H3,(H,29,30,31)/t15-,17+/m1/s1
InChIKey	MVVRTVKZFLCXLX-WBVHZDCISA-N
XLogP	5.89
TPSA	76.14 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine?

The IUPAC name of 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) is 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine.

What is the SMILES notation for 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine?

The canonical SMILES for 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2C)c2cc(N[C@H]3CCOC3)c(P(C)(C)=O)cc2n1.

What is the InChIKey of 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine?

The InChIKey is MVVRTVKZFLCXLX-WBVHZDCISA-N. The full InChI is InChI=1S/C25H30F3N4O2P/c1-14-18(7-6-8-20(14)25(26,27)28)15(2)29-24-19-11-22(32-17-9-10-34-13-17)23(35(4,5)33)12-21(19)30-16(3)31-24/h6-8,11-12,15,17,32H,9-10,13H2,1-5H3,(H,29,30,31)/t15-,17+/m1/s1.

What are the key properties of 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine?

7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine has a molecular weight of 506.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-N-[(3S)-oxolan-3-yl]quinazoline-4,6-diamine is sourced from PubChem (CID 164579104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).