N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

C22H22F3N5O — CID 162516070

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCOCC3)cnc2n1
InChIInChI=1S/C22H22F3N5O/c1-12(15-7-17(22(23,24)25)10-18(26)8-15)28-21-19-9-16(14-3-5-31-6-4-14)11-27-20(19)29-13(2)30-21/h3,7-12H,4-6,26H2,1-2H3,(H,27,28,29,30)/t12-/m1/s1
InChIKeyJRZWNOJMNBHGCS-GFCCVEGCSA-N
MW429.45 g/mol
LogP4.91
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 162516070) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID162516070
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCOCC3)cnc2n1
InChIInChI=1S/C22H22F3N5O/c1-12(15-7-17(22(23,24)25)10-18(26)8-15)28-21-19-9-16(14-3-5-31-6-4-14)11-27-20(19)29-13(2)30-21/h3,7-12H,4-6,26H2,1-2H3,(H,27,28,29,30)/t12-/m1/s1
InChIKeyJRZWNOJMNBHGCS-GFCCVEGCSA-N
XLogP4.91
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-methoxyethanone
CID 175197618
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164897555
4-[[(1R)-1-[3-amino-5-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 170003647
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 169132965
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5,12-dimethyl-11,14,17-trioxa-4,6-diazatricyclo[8.7.0.03,8]heptadeca-1(10),2,4,6,8-pentaen-7-amine
CID 164562255
(3S,7R)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-16-methyl-2,5,8,11-tetraoxa-15,17-diazatetracyclo[10.8.0.03,7.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 164562231
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-prop-1-en-2-yl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172777093
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687026
1-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162516045
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]-7-(1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]quinazolin-5-amine
CID 170554206

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 162516070) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCOCC3)cnc2n1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is JRZWNOJMNBHGCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-12(15-7-17(22(23,24)25)10-18(26)8-15)28-21-19-9-16(14-3-5-31-6-4-14)11-27-20(19)29-13(2)30-21/h3,7-12H,4-6,26H2,1-2H3,(H,27,28,29,30)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 429.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(3,6-dihydro-2H-pyran-4-yl)-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162516070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).