N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

C22H24F3N5O2S — CID 170147007

IUPACN-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCSc1cc2nc(C)nc(N[C@H](C)c3cc(C(F)(F)F)cc(N)n3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C22H24F3N5O2S/c1-11(16-6-13(22(23,24)25)7-20(26)30-16)27-21-15-8-18(32-14-4-5-31-10-14)19(33-3)9-17(15)28-12(2)29-21/h6-9,11,14H,4-5,10H2,1-3H3,(H2,26,30)(H,27,28,29)/t11-,14+/m1/s1
InChIKeyQOSLHVFOGBYMQR-RISCZKNCSA-N
MW479.53 g/mol
LogP5.00
Rot. Bonds6

About N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (PubChem CID 170147007) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
PubChem CID170147007
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC NameN-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCSc1cc2nc(C)nc(N[C@H](C)c3cc(C(F)(F)F)cc(N)n3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C22H24F3N5O2S/c1-11(16-6-13(22(23,24)25)7-20(26)30-16)27-21-15-8-18(32-14-4-5-31-10-14)19(33-3)9-17(15)28-12(2)29-21/h6-9,11,14H,4-5,10H2,1-3H3,(H2,26,30)(H,27,28,29)/t11-,14+/m1/s1
InChIKeyQOSLHVFOGBYMQR-RISCZKNCSA-N
XLogP5.00
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 155520201
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889955
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175324522
N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine
CID 167194131
2-chloro-7-methoxy-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 166476505
N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine
CID 167194247
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175443414
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(2R)-2-(oxetan-3-yloxy)propoxy]quinazolin-4-amine
CID 163261858
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-6-[(3S)-oxolan-3-yl]oxyfuro[2,3-h]quinazolin-4-amine
CID 166889763
2-cyclopropyl-7-methoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 166065008
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (CID 170147007) is N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is CSc1cc2nc(C)nc(N[C@H](C)c3cc(C(F)(F)F)cc(N)n3)c2cc1O[C@H]1CCOC1.
What is the InChIKey of N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The InChIKey is QOSLHVFOGBYMQR-RISCZKNCSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-11(16-6-13(22(23,24)25)7-20(26)30-16)27-21-15-8-18(32-14-4-5-31-10-14)19(33-3)9-17(15)28-12(2)29-21/h6-9,11,14H,4-5,10H2,1-3H3,(H2,26,30)(H,27,28,29)/t11-,14+/m1/s1.
What are the key properties of N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine has a molecular weight of 479.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 170147007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).