[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone

C27H27N7O2 — CID 154679546

IUPAC[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
SMILESC[C@H]1CN(C)CCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(-c5cnn(C)c5)ccc34)on2)cc1
InChIInChI=1S/C27H27N7O2/c1-17-15-32(2)10-11-34(17)27(35)19-6-4-18(5-7-19)23-13-25(36-31-23)26-22-9-8-20(12-24(22)29-30-26)21-14-28-33(3)16-21/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,29,30)/t17-/m0/s1
InChIKeyCMSNPRMPFHLWKF-KRWDZBQOSA-N
MW481.56 g/mol
LogP4.06
Rot. Bonds4

About [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone

[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (PubChem CID 154679546) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
PubChem CID154679546
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
SMILESC[C@H]1CN(C)CCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(-c5cnn(C)c5)ccc34)on2)cc1
InChIInChI=1S/C27H27N7O2/c1-17-15-32(2)10-11-34(17)27(35)19-6-4-18(5-7-19)23-13-25(36-31-23)26-22-9-8-20(12-24(22)29-30-26)21-14-28-33(3)16-21/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,29,30)/t17-/m0/s1
InChIKeyCMSNPRMPFHLWKF-KRWDZBQOSA-N
XLogP4.06
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The IUPAC name of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (CID 154679546) is [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.
What is the SMILES notation for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The canonical SMILES for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is C[C@H]1CN(C)CCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(-c5cnn(C)c5)ccc34)on2)cc1.
What is the InChIKey of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The InChIKey is CMSNPRMPFHLWKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-15-32(2)10-11-34(17)27(35)19-6-4-18(5-7-19)23-13-25(36-31-23)26-22-9-8-20(12-24(22)29-30-26)21-14-28-33(3)16-21/h4-9,12-14,16-17H,10-11,15H2,1-3H3,(H,29,30)/t17-/m0/s1.
What are the key properties of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone has a molecular weight of 481.56 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[5-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is sourced from PubChem (CID 154679546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).