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4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C28H26F3N9O3 — CID 117078167

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N9O.C2HF3O2/c1-33-24(11-13-29-33)20-4-2-19(3-5-20)23-10-12-27-25(31-23)30-21-6-8-22(9-7-21)35-18-28-26(32-35)34-14-16-36-17-15-34;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H,27,30,31);(H,6,7)
InChIKeyQWPIPWATIBOBBF-UHFFFAOYSA-N
MW593.57 g/mol
LogP4.34
Rot. Bonds6

About 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078167) has the molecular formula C28H26F3N9O3 and a molecular weight of 593.57 g/mol. Its IUPAC name is 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078167
Molecular FormulaC28H26F3N9O3
Molecular Weight593.57 g/mol
Exact Mass593.21
IUPAC Name4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N9O.C2HF3O2/c1-33-24(11-13-29-33)20-4-2-19(3-5-20)23-10-12-27-25(31-23)30-21-6-8-22(9-7-21)35-18-28-26(32-35)34-14-16-36-17-15-34;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H,27,30,31);(H,6,7)
InChIKeyQWPIPWATIBOBBF-UHFFFAOYSA-N
XLogP4.34
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078167) is 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cn1nccc1-c1ccc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QWPIPWATIBOBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O.C2HF3O2/c1-33-24(11-13-29-33)20-4-2-19(3-5-20)23-10-12-27-25(31-23)30-21-6-8-22(9-7-21)35-18-28-26(32-35)34-14-16-36-17-15-34;3-2(4,5)1(6)7/h2-13,18H,14-17H2,1H3,(H,27,30,31);(H,6,7).
What are the key properties of 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 593.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpyrazol-3-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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