1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone

C25H26FN7O — CID 134440039

IUPAC1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C25H26FN7O/c1-14-24(19-7-9-20(26)10-8-19)31-32(12-18-5-6-18)25(14)29-21-11-22(28-13-27-21)33-16(3)23(17(4)34)15(2)30-33/h7-11,13,18H,5-6,12H2,1-4H3,(H,27,28,29)
InChIKeyWLKJRXXOAUXCEX-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.95
Rot. Bonds7

About 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone

1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone (PubChem CID 134440039) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone
PubChem CID134440039
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)ncn2)c1C
InChIInChI=1S/C25H26FN7O/c1-14-24(19-7-9-20(26)10-8-19)31-32(12-18-5-6-18)25(14)29-21-11-22(28-13-27-21)33-16(3)23(17(4)34)15(2)30-33/h7-11,13,18H,5-6,12H2,1-4H3,(H,27,28,29)
InChIKeyWLKJRXXOAUXCEX-UHFFFAOYSA-N
XLogP4.95
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone (CID 134440039) is 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone is CC(=O)c1c(C)nn(-c2cc(Nc3c(C)c(-c4ccc(F)cc4)nn3CC3CC3)ncn2)c1C.
What is the InChIKey of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone?
The InChIKey is WLKJRXXOAUXCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-14-24(19-7-9-20(26)10-8-19)31-32(12-18-5-6-18)25(14)29-21-11-22(28-13-27-21)33-16(3)23(17(4)34)15(2)30-33/h7-11,13,18H,5-6,12H2,1-4H3,(H,27,28,29).
What are the key properties of 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone?
1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone has a molecular weight of 459.53 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-yl]ethanone is sourced from PubChem (CID 134440039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).