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

C29H27F4N9O3 — CID 117078126

IUPAC4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1-c1cc(F)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN9O.C2HF3O2/c1-17-25(18(2)34-33-17)20-13-19(14-21(28)15-20)24-7-8-29-26(32-24)31-22-3-5-23(6-4-22)37-16-30-27(35-37)36-9-11-38-12-10-36;3-2(4,5)1(6)7/h3-8,13-16H,9-12H2,1-2H3,(H,33,34)(H,29,31,32);(H,6,7)
InChIKeyKKQKFKBIAJFMQW-UHFFFAOYSA-N
MW625.59 g/mol
LogP5.08
Rot. Bonds6

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

4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078126) has the molecular formula C29H27F4N9O3 and a molecular weight of 625.59 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-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-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078126
Molecular FormulaC29H27F4N9O3
Molecular Weight625.59 g/mol
Exact Mass625.22
IUPAC Name4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1n[nH]c(C)c1-c1cc(F)cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26FN9O.C2HF3O2/c1-17-25(18(2)34-33-17)20-13-19(14-21(28)15-20)24-7-8-29-26(32-24)31-22-3-5-23(6-4-22)37-16-30-27(35-37)36-9-11-38-12-10-36;3-2(4,5)1(6)7/h3-8,13-16H,9-12H2,1-2H3,(H,33,34)(H,29,31,32);(H,6,7)
InChIKeyKKQKFKBIAJFMQW-UHFFFAOYSA-N
XLogP5.08
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.59
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-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-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078126) is 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-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-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-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-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1n[nH]c(C)c1-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-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KKQKFKBIAJFMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O.C2HF3O2/c1-17-25(18(2)34-33-17)20-13-19(14-21(28)15-20)24-7-8-29-26(32-24)31-22-3-5-23(6-4-22)37-16-30-27(35-37)36-9-11-38-12-10-36;3-2(4,5)1(6)7/h3-8,13-16H,9-12H2,1-2H3,(H,33,34)(H,29,31,32);(H,6,7).
What are the key properties of 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-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 625.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorophenyl]-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 117078126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).