1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one

C26H27N5O2 — CID 17482204

IUPAC1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O2/c1-18-21(19(2)31-25(27-18)22-10-6-7-11-23(22)28-31)12-13-24(32)29-14-16-30(17-15-29)26(33)20-8-4-3-5-9-20/h3-11H,12-17H2,1-2H3
InChIKeyHZUKOTUQXJAZKZ-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.42
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one

1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one (PubChem CID 17482204) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
PubChem CID17482204
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O2/c1-18-21(19(2)31-25(27-18)22-10-6-7-11-23(22)28-31)12-13-24(32)29-14-16-30(17-15-29)26(33)20-8-4-3-5-9-20/h3-11H,12-17H2,1-2H3
InChIKeyHZUKOTUQXJAZKZ-UHFFFAOYSA-N
XLogP3.42
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 24620333
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55975721
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46539183
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 26010021
methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71702347
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 120658335
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 32824774
2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 41415548
N-(2,3-dimethylphenyl)-2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 41416219
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 112836715

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one (CID 17482204) is 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
The InChIKey is HZUKOTUQXJAZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-21(19(2)31-25(27-18)22-10-6-7-11-23(22)28-31)12-13-24(32)29-14-16-30(17-15-29)26(33)20-8-4-3-5-9-20/h3-11H,12-17H2,1-2H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one?
1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one has a molecular weight of 441.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one is sourced from PubChem (CID 17482204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).