2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol

C23H25ClFN7O — CID 134440139

IUPAC2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
SMILESCCc1c(Nc2cc(-n3nc(C)c(Cl)c3C(C)(C)O)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN7O/c1-6-16-20(14-7-9-15(25)10-8-14)31(5)30-22(16)28-17-11-18(27-12-26-17)32-21(23(3,4)33)19(24)13(2)29-32/h7-12,33H,6H2,1-5H3,(H,26,27,28,30)
InChIKeyJEGXIALUZWIPEC-UHFFFAOYSA-N
MW469.95 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol

2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol (PubChem CID 134440139) has the molecular formula C23H25ClFN7O and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
PubChem CID134440139
Molecular FormulaC23H25ClFN7O
Molecular Weight469.95 g/mol
Exact Mass469.18
IUPAC Name2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
SMILESCCc1c(Nc2cc(-n3nc(C)c(Cl)c3C(C)(C)O)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H25ClFN7O/c1-6-16-20(14-7-9-15(25)10-8-14)31(5)30-22(16)28-17-11-18(27-12-26-17)32-21(23(3,4)33)19(24)13(2)29-32/h7-12,33H,6H2,1-5H3,(H,26,27,28,30)
InChIKeyJEGXIALUZWIPEC-UHFFFAOYSA-N
XLogP4.70
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol (CID 134440139) is 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol is CCc1c(Nc2cc(-n3nc(C)c(Cl)c3C(C)(C)O)ncn2)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
The InChIKey is JEGXIALUZWIPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN7O/c1-6-16-20(14-7-9-15(25)10-8-14)31(5)30-22(16)28-17-11-18(27-12-26-17)32-21(23(3,4)33)19(24)13(2)29-32/h7-12,33H,6H2,1-5H3,(H,26,27,28,30).
What are the key properties of 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol has a molecular weight of 469.95 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 134440139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).