N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine

C23H26F2N3O2P — CID 167166071

IUPACN-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc4c3CCC4(F)F)c2cc1P(C)(C)=O
InChIInChI=1S/C23H26F2N3O2P/c1-13(15-7-6-8-18-16(15)9-10-23(18,24)25)26-22-17-11-21(31(4,5)29)20(30-3)12-19(17)27-14(2)28-22/h6-8,11-13H,9-10H2,1-5H3,(H,26,27,28)/t13-/m1/s1
InChIKeyBAEWPKFGVWNDGQ-CYBMUJFWSA-N
MW445.45 g/mol
LogP5.41
Rot. Bonds5

About N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine

N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine (PubChem CID 167166071) has the molecular formula C23H26F2N3O2P and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
PubChem CID167166071
Molecular FormulaC23H26F2N3O2P
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC NameN-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc4c3CCC4(F)F)c2cc1P(C)(C)=O
InChIInChI=1S/C23H26F2N3O2P/c1-13(15-7-6-8-18-16(15)9-10-23(18,24)25)26-22-17-11-21(31(4,5)29)20(30-3)12-19(17)27-14(2)28-22/h6-8,11-13H,9-10H2,1-5H3,(H,26,27,28)/t13-/m1/s1
InChIKeyBAEWPKFGVWNDGQ-CYBMUJFWSA-N
XLogP5.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 55.41
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

N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
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
4-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-2-methyl-7-N-propan-2-ylquinazoline-4,7-diamine
CID 172679319
6-dimethylphosphoryl-2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-N-propan-2-ylquinazoline-4,7-diamine
CID 175261907
4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-N,N,2-trimethyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 175758774
6-(1-azabicyclo[2.2.1]heptan-4-yl)-4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-2,8-dimethylpyrido[4,3-d]pyrimidin-7-one
CID 138750814
2-[7-dimethylphosphoryl-2-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethylamino]quinazolin-6-yl]propan-2-ol
CID 175261730
5-[4-[1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethylamino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 174222710
7-N-(cyclopropylmethyl)-6-dimethylphosphoryl-2-methyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]quinazoline-4,7-diamine
CID 167166046
3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515632
3-[(1R)-1-[[6-(1-acetyl-4-hydroxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515608

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine (CID 167166071) is N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc4c3CCC4(F)F)c2cc1P(C)(C)=O.
What is the InChIKey of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
The InChIKey is BAEWPKFGVWNDGQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26F2N3O2P/c1-13(15-7-6-8-18-16(15)9-10-23(18,24)25)26-22-17-11-21(31(4,5)29)20(30-3)12-19(17)27-14(2)28-22/h6-8,11-13H,9-10H2,1-5H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine?
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine has a molecular weight of 445.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 167166071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).