1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone

C22H26N6O — CID 144999731

IUPAC1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cnc(C)nc2)n1
InChIInChI=1S/C22H26N6O/c1-13(29)18-7-16(21-17-5-6-22(3,4)9-19(17)27-28-21)8-20(26-18)25-12-15-10-23-14(2)24-11-15/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyZGERREGXFDYAEO-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.90
Rot. Bonds5

About 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone

1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone (PubChem CID 144999731) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone
PubChem CID144999731
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cnc(C)nc2)n1
InChIInChI=1S/C22H26N6O/c1-13(29)18-7-16(21-17-5-6-22(3,4)9-19(17)27-28-21)8-20(26-18)25-12-15-10-23-14(2)24-11-15/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyZGERREGXFDYAEO-UHFFFAOYSA-N
XLogP3.90
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone (CID 144999731) is 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone is CC(=O)c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cnc(C)nc2)n1.
What is the InChIKey of 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone?
The InChIKey is ZGERREGXFDYAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-13(29)18-7-16(21-17-5-6-22(3,4)9-19(17)27-28-21)8-20(26-18)25-12-15-10-23-14(2)24-11-15/h7-8,10-11H,5-6,9,12H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone?
1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone has a molecular weight of 390.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]ethanone is sourced from PubChem (CID 144999731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).