6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine

C22H21ClFN7 — CID 134439940

IUPAC6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C4CC4)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1Cl
InChIInChI=1S/C22H21ClFN7/c1-12-20(23)13(2)31(28-12)18-10-17(25-11-26-18)27-22-19(14-4-5-14)21(29-30(22)3)15-6-8-16(24)9-7-15/h6-11,14H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyAGGGMQSSNACFPJ-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.09
Rot. Bonds5

About 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine

6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 134439940) has the molecular formula C22H21ClFN7 and a molecular weight of 437.91 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
PubChem CID134439940
Molecular FormulaC22H21ClFN7
Molecular Weight437.91 g/mol
Exact Mass437.15
IUPAC Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C4CC4)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1Cl
InChIInChI=1S/C22H21ClFN7/c1-12-20(23)13(2)31(28-12)18-10-17(25-11-26-18)27-22-19(14-4-5-14)21(29-30(22)3)15-6-8-16(24)9-7-15/h6-11,14H,4-5H2,1-3H3,(H,25,26,27)
InChIKeyAGGGMQSSNACFPJ-UHFFFAOYSA-N
XLogP5.09
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine (CID 134439940) is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine is Cc1nn(-c2cc(Nc3c(C4CC4)c(-c4ccc(F)cc4)nn3C)ncn2)c(C)c1Cl.
What is the InChIKey of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is AGGGMQSSNACFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7/c1-12-20(23)13(2)31(28-12)18-10-17(25-11-26-18)27-22-19(14-4-5-14)21(29-30(22)3)15-6-8-16(24)9-7-15/h6-11,14H,4-5H2,1-3H3,(H,25,26,27).
What are the key properties of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine?
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 437.91 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[4-cyclopropyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 134439940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).