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

C22H23ClFN7O — CID 134440841

IUPAC2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)c(C(C)(C)O)c1Cl
InChIInChI=1S/C22H23ClFN7O/c1-12-19(14-6-8-15(24)9-7-14)30(5)29-21(12)27-16-10-17(26-11-25-16)31-20(22(3,4)32)18(23)13(2)28-31/h6-11,32H,1-5H3,(H,25,26,27,29)
InChIKeyULRIQYGLVIAEFK-UHFFFAOYSA-N
MW455.93 g/mol
LogP4.44
Rot. Bonds5

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

2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol (PubChem CID 134440841) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is 2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
PubChem CID134440841
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)c(C(C)(C)O)c1Cl
InChIInChI=1S/C22H23ClFN7O/c1-12-19(14-6-8-15(24)9-7-14)30(5)29-21(12)27-16-10-17(26-11-25-16)31-20(22(3,4)32)18(23)13(2)28-31/h6-11,32H,1-5H3,(H,25,26,27,29)
InChIKeyULRIQYGLVIAEFK-UHFFFAOYSA-N
XLogP4.44
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 54.44
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-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
The IUPAC name of 2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol (CID 134440841) is 2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol is Cc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)c(C(C)(C)O)c1Cl.
What is the InChIKey of 2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
The InChIKey is ULRIQYGLVIAEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-12-19(14-6-8-15(24)9-7-14)30(5)29-21(12)27-16-10-17(26-11-25-16)31-20(22(3,4)32)18(23)13(2)28-31/h6-11,32H,1-5H3,(H,25,26,27,29).
What are the key properties of 2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
2-[4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol has a molecular weight of 455.93 g/mol, XLogP of 4.44, 5 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-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 134440841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).