ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate

C21H18Cl2FN7O2 — CID 134440426

IUPACethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2c(Cl)c(-c3ccc(F)cc3)nn2C)ncn1
InChIInChI=1S/C21H18Cl2FN7O2/c1-4-33-21(32)19-16(22)11(2)28-31(19)15-9-14(25-10-26-15)27-20-17(23)18(29-30(20)3)12-5-7-13(24)8-6-12/h5-10H,4H2,1-3H3,(H,25,26,27)
InChIKeyPLYHWBZBRTTWIS-UHFFFAOYSA-N
MW490.33 g/mol
LogP4.74
Rot. Bonds6

About ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate

ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (PubChem CID 134440426) has the molecular formula C21H18Cl2FN7O2 and a molecular weight of 490.33 g/mol. Its IUPAC name is ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
PubChem CID134440426
Molecular FormulaC21H18Cl2FN7O2
Molecular Weight490.33 g/mol
Exact Mass489.09
IUPAC Nameethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2c(Cl)c(-c3ccc(F)cc3)nn2C)ncn1
InChIInChI=1S/C21H18Cl2FN7O2/c1-4-33-21(32)19-16(22)11(2)28-31(19)15-9-14(25-10-26-15)27-20-17(23)18(29-30(20)3)12-5-7-13(24)8-6-12/h5-10H,4H2,1-3H3,(H,25,26,27)
InChIKeyPLYHWBZBRTTWIS-UHFFFAOYSA-N
XLogP4.74
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate (CID 134440426) is ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(C)nn1-c1cc(Nc2c(Cl)c(-c3ccc(F)cc3)nn2C)ncn1.
What is the InChIKey of ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
The InChIKey is PLYHWBZBRTTWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN7O2/c1-4-33-21(32)19-16(22)11(2)28-31(19)15-9-14(25-10-26-15)27-20-17(23)18(29-30(20)3)12-5-7-13(24)8-6-12/h5-10H,4H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate?
ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate has a molecular weight of 490.33 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 134440426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).