4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C28H25F4N9O3 — CID 117078100

IUPAC4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1cc(F)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24FN9O.C2HF3O2/c1-17-23(15-30-33-17)18-12-19(14-20(27)13-18)24-6-7-28-25(32-24)31-21-2-4-22(5-3-21)36-16-29-26(34-36)35-8-10-37-11-9-35;3-2(4,5)1(6)7/h2-7,12-16H,8-11H2,1H3,(H,30,33)(H,28,31,32);(H,6,7)
InChIKeyKRGKMAIYRWJCRH-UHFFFAOYSA-N
MW611.56 g/mol
LogP4.78
Rot. Bonds6

About 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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 117078100) has the molecular formula C28H25F4N9O3 and a molecular weight of 611.56 g/mol. Its IUPAC name is 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078100
Molecular FormulaC28H25F4N9O3
Molecular Weight611.56 g/mol
Exact Mass611.20
IUPAC Name4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]ncc1-c1cc(F)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24FN9O.C2HF3O2/c1-17-23(15-30-33-17)18-12-19(14-20(27)13-18)24-6-7-28-25(32-24)31-21-2-4-22(5-3-21)36-16-29-26(34-36)35-8-10-37-11-9-35;3-2(4,5)1(6)7/h2-7,12-16H,8-11H2,1H3,(H,30,33)(H,28,31,32);(H,6,7)
InChIKeyKRGKMAIYRWJCRH-UHFFFAOYSA-N
XLogP4.78
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.56
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078100) is 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1[nH]ncc1-c1cc(F)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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 KRGKMAIYRWJCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN9O.C2HF3O2/c1-17-23(15-30-33-17)18-12-19(14-20(27)13-18)24-6-7-28-25(32-24)31-21-2-4-22(5-3-21)36-16-29-26(34-36)35-8-10-37-11-9-35;3-2(4,5)1(6)7/h2-7,12-16H,8-11H2,1H3,(H,30,33)(H,28,31,32);(H,6,7).
What are the key properties of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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 611.56 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-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 117078100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).