6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine

C18H18F3N7 — CID 136532820

IUPAC6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NC2CCN(c3ccccc3C(F)(F)F)C2)cc(-n2cccn2)n1
InChIInChI=1S/C18H18F3N7/c19-18(20,21)13-4-1-2-5-14(13)27-9-6-12(11-27)24-15-10-16(26-17(22)25-15)28-8-3-7-23-28/h1-5,7-8,10,12H,6,9,11H2,(H3,22,24,25,26)
InChIKeyXNAJCACXOKWTLW-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.95
Rot. Bonds4

About 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine

6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 136532820) has the molecular formula C18H18F3N7 and a molecular weight of 389.39 g/mol. Its IUPAC name is 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
PubChem CID136532820
Molecular FormulaC18H18F3N7
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESNc1nc(NC2CCN(c3ccccc3C(F)(F)F)C2)cc(-n2cccn2)n1
InChIInChI=1S/C18H18F3N7/c19-18(20,21)13-4-1-2-5-14(13)27-9-6-12(11-27)24-15-10-16(26-17(22)25-15)28-8-3-7-23-28/h1-5,7-8,10,12H,6,9,11H2,(H3,22,24,25,26)
InChIKeyXNAJCACXOKWTLW-UHFFFAOYSA-N
XLogP2.95
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 43315016
N-ethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 43315015
4-N-[(2S,3R)-1-methyl-2-phenylpyrrolidin-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 100693081
6-pyrazol-1-yl-4-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrimidine-2,4-diamine
CID 133486848
(3S)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 122456358
4-pyrazol-1-yl-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]pyrimidin-2-amine
CID 133445982
2-[3-[(6-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 172892308
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(2-methylcyclopropyl)pyrimidine-2,4-diamine
CID 24745834
4-N-[2-(3,4-difluorophenyl)oxolan-3-yl]-6-pyrazol-1-ylpyrimidine-2,4-diamine
CID 133435270
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122337919
(3R)-1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 122456347
4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-6-pyrazol-1-ylpyrimidin-2-amine
CID 166266865

Frequently Asked Questions

What is the IUPAC name of 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine (CID 136532820) is 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine is Nc1nc(NC2CCN(c3ccccc3C(F)(F)F)C2)cc(-n2cccn2)n1.
What is the InChIKey of 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is XNAJCACXOKWTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7/c19-18(20,21)13-4-1-2-5-14(13)27-9-6-12(11-27)24-15-10-16(26-17(22)25-15)28-8-3-7-23-28/h1-5,7-8,10,12H,6,9,11H2,(H3,22,24,25,26).
What are the key properties of 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 389.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrazol-1-yl-4-N-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 136532820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).