1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C24H25N7O — CID 164614919

IUPAC1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4nn(C)c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C24H25N7O/c1-17(32)30-13-15-31(16-14-30)19-9-7-18(8-10-19)26-24-25-12-11-21(27-24)23-20-5-3-4-6-22(20)29(2)28-23/h3-12H,13-16H2,1-2H3,(H,25,26,27)
InChIKeyXBLAREFJDPHRAT-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.44
Rot. Bonds4

About 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 164614919) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID164614919
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4nn(C)c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C24H25N7O/c1-17(32)30-13-15-31(16-14-30)19-9-7-18(8-10-19)26-24-25-12-11-21(27-24)23-20-5-3-4-6-22(20)29(2)28-23/h3-12H,13-16H2,1-2H3,(H,25,26,27)
InChIKeyXBLAREFJDPHRAT-UHFFFAOYSA-N
XLogP3.44
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 164614919) is 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4nn(C)c5ccccc45)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is XBLAREFJDPHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-17(32)30-13-15-31(16-14-30)19-9-7-18(8-10-19)26-24-25-12-11-21(27-24)23-20-5-3-4-6-22(20)29(2)28-23/h3-12H,13-16H2,1-2H3,(H,25,26,27).
What are the key properties of 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 427.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164614919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).