N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

C23H22F3N5O — CID 163365574

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C#CC1CC1
InChIInChI=1S/C23H22F3N5O/c1-12(16-8-17(23(24,25)26)11-18(27)9-16)28-20-19-10-15(7-6-14-4-5-14)22(32-3)31-21(19)30-13(2)29-20/h8-12,14H,4-5,27H2,1-3H3,(H,28,29,30,31)/t12-/m1/s1
InChIKeySKVUBSJAKNUYBT-GFCCVEGCSA-N
MW441.46 g/mol
LogP4.88
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 163365574) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID163365574
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C#CC1CC1
InChIInChI=1S/C23H22F3N5O/c1-12(16-8-17(23(24,25)26)11-18(27)9-16)28-20-19-10-15(7-6-14-4-5-14)22(32-3)31-21(19)30-13(2)29-20/h8-12,14H,4-5,27H2,1-3H3,(H,28,29,30,31)/t12-/m1/s1
InChIKeySKVUBSJAKNUYBT-GFCCVEGCSA-N
XLogP4.88
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-cyclopropylethynyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 163365693
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-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
CID 170316397
(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]-6-dimethylphosphoryl-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 164897555
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
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 166066167
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methyl-7-(oxetan-3-ylmethoxy)quinazolin-4-amine
CID 170317384
6-(1-ethoxyethenyl)-7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 172843455
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine
CID 165178668
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
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687026

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 163365574) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is COc1nc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C#CC1CC1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is SKVUBSJAKNUYBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22F3N5O/c1-12(16-8-17(23(24,25)26)11-18(27)9-16)28-20-19-10-15(7-6-14-4-5-14)22(32-3)31-21(19)30-13(2)29-20/h8-12,14H,4-5,27H2,1-3H3,(H,28,29,30,31)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 441.46 g/mol, XLogP of 4.88, 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-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163365574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).