N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine

C21H24F3N7O2 — CID 167194131

IUPACN-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)nc(C(F)(F)F)n3)c2cc1OC1CCNC1
InChIInChI=1S/C21H24F3N7O2/c1-10(14-8-18(25)31-20(30-14)21(22,23)24)27-19-13-6-17(33-12-4-5-26-9-12)16(32-3)7-15(13)28-11(2)29-19/h6-8,10,12,26H,4-5,9H2,1-3H3,(H2,25,30,31)(H,27,28,29)/t10-,12?/m1/s1
InChIKeySRKKHNCMJBLBTN-RWANSRKNSA-N
MW463.46 g/mol
LogP3.25
Rot. Bonds6

About N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine

N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine (PubChem CID 167194131) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine
PubChem CID167194131
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC NameN-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)nc(C(F)(F)F)n3)c2cc1OC1CCNC1
InChIInChI=1S/C21H24F3N7O2/c1-10(14-8-18(25)31-20(30-14)21(22,23)24)27-19-13-6-17(33-12-4-5-26-9-12)16(32-3)7-15(13)28-11(2)29-19/h6-8,10,12,26H,4-5,9H2,1-3H3,(H2,25,30,31)(H,27,28,29)/t10-,12?/m1/s1
InChIKeySRKKHNCMJBLBTN-RWANSRKNSA-N
XLogP3.25
TPSA120.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-6-(2-methoxycyclobutyl)oxy-2-methylquinazolin-4-amine
CID 167194247
3-[(2S)-1-[7-methoxy-2-methyl-6-[(3S)-pyrrolidin-3-yl]oxyquinazolin-4-yl]propan-2-yl]-5-(trifluoromethyl)aniline
CID 171391874
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
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-[6-amino-4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-methyl-7-methylsulfanyl-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 170147007
6,7-dimethoxy-2-methyl-N-propan-2-ylquinazolin-4-amine
CID 177115997
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-7-methoxy-2-methylquinazolin-6-yl] piperazine-1-carboxylate
CID 167197387
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine (CID 167194131) is N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)nc(C(F)(F)F)n3)c2cc1OC1CCNC1.
What is the InChIKey of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine?
The InChIKey is SRKKHNCMJBLBTN-RWANSRKNSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-10(14-8-18(25)31-20(30-14)21(22,23)24)27-19-13-6-17(33-12-4-5-26-9-12)16(32-3)7-15(13)28-11(2)29-19/h6-8,10,12,26H,4-5,9H2,1-3H3,(H2,25,30,31)(H,27,28,29)/t10-,12?/m1/s1.
What are the key properties of N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine?
N-[(1R)-1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]ethyl]-7-methoxy-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine has a molecular weight of 463.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 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-2-methyl-6-pyrrolidin-3-yloxyquinazolin-4-amine is sourced from PubChem (CID 167194131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).