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

C21H20Cl2FN7O — CID 134440522

IUPAC2-[4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C(C)(C)O)c1Cl
InChIInChI=1S/C21H20Cl2FN7O/c1-11-16(22)19(21(2,3)32)31(28-11)15-9-14(25-10-26-15)27-20-17(23)18(30(4)29-20)12-5-7-13(24)8-6-12/h5-10,32H,1-4H3,(H,25,26,27,29)
InChIKeyJJQWZYSAKFHXQY-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.79
Rot. Bonds5

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

2-[4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol (PubChem CID 134440522) has the molecular formula C21H20Cl2FN7O and a molecular weight of 476.34 g/mol. Its IUPAC name is 2-[4-chloro-1-[6-[[4-chloro-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-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
PubChem CID134440522
Molecular FormulaC21H20Cl2FN7O
Molecular Weight476.34 g/mol
Exact Mass475.11
IUPAC Name2-[4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol
SMILESCc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C(C)(C)O)c1Cl
InChIInChI=1S/C21H20Cl2FN7O/c1-11-16(22)19(21(2,3)32)31(28-11)15-9-14(25-10-26-15)27-20-17(23)18(30(4)29-20)12-5-7-13(24)8-6-12/h5-10,32H,1-4H3,(H,25,26,27,29)
InChIKeyJJQWZYSAKFHXQY-UHFFFAOYSA-N
XLogP4.79
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-1-[6-[[4-chloro-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-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol (CID 134440522) is 2-[4-chloro-1-[6-[[4-chloro-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-chloro-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-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol is Cc1nn(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3Cl)ncn2)c(C(C)(C)O)c1Cl.
What is the InChIKey of 2-[4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
The InChIKey is JJQWZYSAKFHXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN7O/c1-11-16(22)19(21(2,3)32)31(28-11)15-9-14(25-10-26-15)27-20-17(23)18(30(4)29-20)12-5-7-13(24)8-6-12/h5-10,32H,1-4H3,(H,25,26,27,29).
What are the key properties of 2-[4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol?
2-[4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol has a molecular weight of 476.34 g/mol, XLogP of 4.79, 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-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 134440522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).