pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C36H24F6N12O5 — CID 157134083

IUPACpyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESNc1ccncn1.O=C(Nc1ccncn1)c1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12.O=C(O)c1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12
InChIInChI=1S/C18H11F3N6O2.C14H8F3N3O3.C4H5N3/c19-18(20,21)29-14-4-2-1-3-11(14)13-6-8-27-16(25-13)12(9-24-27)17(28)26-15-5-7-22-10-23-15;15-14(16,17)23-11-4-2-1-3-8(11)10-5-6-20-12(19-10)9(7-18-20)13(21)22;5-4-1-2-6-3-7-4/h1-10H,(H,22,23,26,28);1-7H,(H,21,22);1-3H,(H2,5,6,7)
InChIKeyAJKMGJNPRRSLOZ-UHFFFAOYSA-N
MW818.66 g/mol
LogP6.39
Rot. Bonds7

About pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 157134083) has the molecular formula C36H24F6N12O5 and a molecular weight of 818.66 g/mol. Its IUPAC name is pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Namepyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID157134083
Molecular FormulaC36H24F6N12O5
Molecular Weight818.66 g/mol
Exact Mass818.19
IUPAC Namepyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESNc1ccncn1.O=C(Nc1ccncn1)c1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12.O=C(O)c1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12
InChIInChI=1S/C18H11F3N6O2.C14H8F3N3O3.C4H5N3/c19-18(20,21)29-14-4-2-1-3-11(14)13-6-8-27-16(25-13)12(9-24-27)17(28)26-15-5-7-22-10-23-15;15-14(16,17)23-11-4-2-1-3-8(11)10-5-6-20-12(19-10)9(7-18-20)13(21)22;5-4-1-2-6-3-7-4/h1-10H,(H,22,23,26,28);1-7H,(H,21,22);1-3H,(H2,5,6,7)
InChIKeyAJKMGJNPRRSLOZ-UHFFFAOYSA-N
XLogP6.39
TPSA222.82 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.66
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

N-[5-[2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497218
5-(2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 67774030
N-[3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66555956
N-[3-(6-methoxy-3-pyridinyl)-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328520
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(4-hydroxyphenyl)ethylamino]piperidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522371
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2-hydroxyphenyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522444
3-[4-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]-acetyl)piperazin-1-yl]propanoic acid
CID 118522551
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522677
methyl 1-[2-[4-(2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-[pyrazolo[1,5-a]pyrimidine-3-amido]-1H-pyrazol-1-yl]acetyl)piperazin-1-yl]ethyl]piperidine-4-carboxylate
CID 118522700
2-[4-[2-[3-[5-Chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]acetic acid
CID 118523022
US10774086, Example 23
CID 134551595
5-(4-Methoxyphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4917699

Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 157134083) is pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Nc1ccncn1.O=C(Nc1ccncn1)c1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12.O=C(O)c1cnn2ccc(-c3ccccc3OC(F)(F)F)nc12.
What is the InChIKey of pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is AJKMGJNPRRSLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O2.C14H8F3N3O3.C4H5N3/c19-18(20,21)29-14-4-2-1-3-11(14)13-6-8-27-16(25-13)12(9-24-27)17(28)26-15-5-7-22-10-23-15;15-14(16,17)23-11-4-2-1-3-8(11)10-5-6-20-12(19-10)9(7-18-20)13(21)22;5-4-1-2-6-3-7-4/h1-10H,(H,22,23,26,28);1-7H,(H,21,22);1-3H,(H2,5,6,7).
What are the key properties of pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 818.66 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-amine;N-pyrimidin-4-yl-5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-(trifluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 157134083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).