[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C24H23N7O — CID 69445618

IUPAC[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ncc34)cn2)cc1)N1CCNCC1
InChIInChI=1S/C24H23N7O/c32-23(31-12-10-25-11-13-31)19-6-8-20(9-7-19)29-24-26-14-17(15-27-24)4-5-18-2-1-3-22-21(18)16-28-30-22/h1-9,14-16,25H,10-13H2,(H,28,30)(H,26,27,29)
InChIKeyGRYQGNLWSNEERL-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.31
Rot. Bonds5

About [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 69445618) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
PubChem CID69445618
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ncc34)cn2)cc1)N1CCNCC1
InChIInChI=1S/C24H23N7O/c32-23(31-12-10-25-11-13-31)19-6-8-20(9-7-19)29-24-26-14-17(15-27-24)4-5-18-2-1-3-22-21(18)16-28-30-22/h1-9,14-16,25H,10-13H2,(H,28,30)(H,26,27,29)
InChIKeyGRYQGNLWSNEERL-UHFFFAOYSA-N
XLogP3.31
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 69445618) is [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is O=C(c1ccc(Nc2ncc(C=Cc3cccc4[nH]ncc34)cn2)cc1)N1CCNCC1.
What is the InChIKey of [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
The InChIKey is GRYQGNLWSNEERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c32-23(31-12-10-25-11-13-31)19-6-8-20(9-7-19)29-24-26-14-17(15-27-24)4-5-18-2-1-3-22-21(18)16-28-30-22/h1-9,14-16,25H,10-13H2,(H,28,30)(H,26,27,29).
What are the key properties of [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?
[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 425.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 69445618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).