N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine

C22H25F3N6O3 — CID 167194247

IUPACN-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)nc(C(F)(F)F)n3)c2cc1OC1CCC1OC
InChIInChI=1S/C22H25F3N6O3/c1-10(13-9-19(26)31-21(30-13)22(23,24)25)27-20-12-7-18(34-16-6-5-15(16)32-3)17(33-4)8-14(12)28-11(2)29-20/h7-10,15-16H,5-6H2,1-4H3,(H2,26,30,31)(H,27,28,29)/t10-,15?,16?/m1/s1
InChIKeyLHJUWKOTXMEMPH-CPONVNJPSA-N
MW478.48 g/mol
LogP4.07
Rot. Bonds7

About N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine

N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine (PubChem CID 167194247) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine
PubChem CID167194247
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC NameN-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)nc(C(F)(F)F)n3)c2cc1OC1CCC1OC
InChIInChI=1S/C22H25F3N6O3/c1-10(13-9-19(26)31-21(30-13)22(23,24)25)27-20-12-7-18(34-16-6-5-15(16)32-3)17(33-4)8-14(12)28-11(2)29-20/h7-10,15-16H,5-6H2,1-4H3,(H2,26,30,31)(H,27,28,29)/t10-,15?,16?/m1/s1
InChIKeyLHJUWKOTXMEMPH-CPONVNJPSA-N
XLogP4.07
TPSA117.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine
CID 167194131
2-[7-methoxy-2-methyl-4-[[(1R)-1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]quinazolin-6-yl]oxycyclopentan-1-ol
CID 167194246
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
6,7-dimethoxy-2-methyl-N-propan-2-ylquinazolin-4-amine
CID 177115997
N-[(1R)-1-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 170147007
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine
CID 170146007
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167197512
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-6-[(1-methoxycyclopropyl)methoxy]-2-methylquinazolin-4-amine
CID 164873130
[4-[[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
CID 167197462

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine (CID 167194247) is N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)nc(C(F)(F)F)n3)c2cc1OC1CCC1OC.
What is the InChIKey of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine?
The InChIKey is LHJUWKOTXMEMPH-CPONVNJPSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-10(13-9-19(26)31-21(30-13)22(23,24)25)27-20-12-7-18(34-16-6-5-15(16)32-3)17(33-4)8-14(12)28-11(2)29-20/h7-10,15-16H,5-6H2,1-4H3,(H2,26,30,31)(H,27,28,29)/t10-,15?,16?/m1/s1.
What are the key properties of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine?
N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine has a molecular weight of 478.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine is sourced from PubChem (CID 167194247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).