1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol

C25H28FN7O — CID 134440013

IUPAC1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol
SMILESCCc1c(Nc2cc(-n3nc(C)c4c3CCCC4(C)O)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN7O/c1-5-18-23(16-8-10-17(26)11-9-16)32(4)31-24(18)29-20-13-21(28-14-27-20)33-19-7-6-12-25(3,34)22(19)15(2)30-33/h8-11,13-14,34H,5-7,12H2,1-4H3,(H,27,28,29,31)
InChIKeyIMXWMPZQCQGIKT-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.36
Rot. Bonds5

About 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol

1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol (PubChem CID 134440013) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol.

Molecular Properties

Compound Name1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol
PubChem CID134440013
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol
SMILESCCc1c(Nc2cc(-n3nc(C)c4c3CCCC4(C)O)ncn2)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C25H28FN7O/c1-5-18-23(16-8-10-17(26)11-9-16)32(4)31-24(18)29-20-13-21(28-14-27-20)33-19-7-6-12-25(3,34)22(19)15(2)30-33/h8-11,13-14,34H,5-7,12H2,1-4H3,(H,27,28,29,31)
InChIKeyIMXWMPZQCQGIKT-UHFFFAOYSA-N
XLogP4.36
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol?
The IUPAC name of 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol (CID 134440013) is 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol.
What is the SMILES notation for 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol?
The canonical SMILES for 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol is CCc1c(Nc2cc(-n3nc(C)c4c3CCCC4(C)O)ncn2)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol?
The InChIKey is IMXWMPZQCQGIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-5-18-23(16-8-10-17(26)11-9-16)32(4)31-24(18)29-20-13-21(28-14-27-20)33-19-7-6-12-25(3,34)22(19)15(2)30-33/h8-11,13-14,34H,5-7,12H2,1-4H3,(H,27,28,29,31).
What are the key properties of 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol?
1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol has a molecular weight of 461.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3,4-dimethyl-6,7-dihydro-5H-indazol-4-ol is sourced from PubChem (CID 134440013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).