2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one

C23H30N6O3 — CID 122620345

IUPAC2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one
SMILESCC1CN(c2ncc(-c3ccc4c(=O)n(C)[nH]c4c3)cn2)CCN1C(=O)COC(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-15-13-28(8-9-29(15)20(30)14-32-23(2,3)4)22-24-11-17(12-25-22)16-6-7-18-19(10-16)26-27(5)21(18)31/h6-7,10-12,15,26H,8-9,13-14H2,1-5H3
InChIKeyCSJDXDPQNULYHN-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.18
Rot. Bonds4

About 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one

2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one (PubChem CID 122620345) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one.

Molecular Properties

Compound Name2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one
PubChem CID122620345
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one
SMILESCC1CN(c2ncc(-c3ccc4c(=O)n(C)[nH]c4c3)cn2)CCN1C(=O)COC(C)(C)C
InChIInChI=1S/C23H30N6O3/c1-15-13-28(8-9-29(15)20(30)14-32-23(2,3)4)22-24-11-17(12-25-22)16-6-7-18-19(10-16)26-27(5)21(18)31/h6-7,10-12,15,26H,8-9,13-14H2,1-5H3
InChIKeyCSJDXDPQNULYHN-UHFFFAOYSA-N
XLogP2.18
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
The IUPAC name of 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one (CID 122620345) is 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one.
What is the SMILES notation for 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
The canonical SMILES for 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one is CC1CN(c2ncc(-c3ccc4c(=O)n(C)[nH]c4c3)cn2)CCN1C(=O)COC(C)(C)C.
What is the InChIKey of 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
The InChIKey is CSJDXDPQNULYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15-13-28(8-9-29(15)20(30)14-32-23(2,3)4)22-24-11-17(12-25-22)16-6-7-18-19(10-16)26-27(5)21(18)31/h6-7,10-12,15,26H,8-9,13-14H2,1-5H3.
What are the key properties of 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one?
2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one has a molecular weight of 438.53 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-[3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-indazol-3-one is sourced from PubChem (CID 122620345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).