4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C24H23F3N8O — CID 144880488

IUPAC4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILES[H]/N=C(/CC(c1ccc(OC)cc1)C(F)(F)F)n1ccc(-c2ccnc(Nc3ccnn3C)n2)c/c1=N\[H]
InChIInChI=1S/C24H23F3N8O/c1-34-22(8-11-31-34)33-23-30-10-7-19(32-23)16-9-12-35(20(28)13-16)21(29)14-18(24(25,26)27)15-3-5-17(36-2)6-4-15/h3-13,18,28-29H,14H2,1-2H3,(H,30,32,33)/b28-20+,29-21-
InChIKeyHJZSNPSPGVHQEA-XIJCFWQBSA-N
MW496.50 g/mol
LogP4.47
Rot. Bonds7

About 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 144880488) has the molecular formula C24H23F3N8O and a molecular weight of 496.50 g/mol. Its IUPAC name is 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID144880488
Molecular FormulaC24H23F3N8O
Molecular Weight496.50 g/mol
Exact Mass496.19
IUPAC Name4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILES[H]/N=C(/CC(c1ccc(OC)cc1)C(F)(F)F)n1ccc(-c2ccnc(Nc3ccnn3C)n2)c/c1=N\[H]
InChIInChI=1S/C24H23F3N8O/c1-34-22(8-11-31-34)33-23-30-10-7-19(32-23)16-9-12-35(20(28)13-16)21(29)14-18(24(25,26)27)15-3-5-17(36-2)6-4-15/h3-13,18,28-29H,14H2,1-2H3,(H,30,32,33)/b28-20+,29-21-
InChIKeyHJZSNPSPGVHQEA-XIJCFWQBSA-N
XLogP4.47
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminoethylidene)-4-imino-4-[2-imino-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-pyridinyl]-N'-phenylbutanimidamide
CID 134217118
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
1,1,1-trifluoro-3-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-2-ol
CID 118216593
1,1,1,3,3,3-hexafluoro-2-[[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-2-ol
CID 122619900
3,3-difluoro-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butan-2-ol
CID 122630898
N-(2-methylpyrazol-3-yl)-4-[3-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118216988
4-[3-(4-fluoro-2-methylbutyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 129190620
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
CID 156520673
(1R)-2-methyl-1-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 118216904
4-[3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217024
4-[3-[(2S)-2-methoxy-3-methylbutyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216834
4-[3-(2-methylpropoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118216903

Frequently Asked Questions

What is the IUPAC name of 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 144880488) is 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is [H]/N=C(/CC(c1ccc(OC)cc1)C(F)(F)F)n1ccc(-c2ccnc(Nc3ccnn3C)n2)c/c1=N\[H].
What is the InChIKey of 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is HJZSNPSPGVHQEA-XIJCFWQBSA-N. The full InChI is InChI=1S/C24H23F3N8O/c1-34-22(8-11-31-34)33-23-30-10-7-19(32-23)16-9-12-35(20(28)13-16)21(29)14-18(24(25,26)27)15-3-5-17(36-2)6-4-15/h3-13,18,28-29H,14H2,1-2H3,(H,30,32,33)/b28-20+,29-21-.
What are the key properties of 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 496.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-imino-1-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanimidoyl]-4-pyridinyl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 144880488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).