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

C21H26N4O — CID 46539183

IUPAC3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC(C)C1
InChIInChI=1S/C21H26N4O/c1-14-7-6-12-24(13-14)20(26)11-10-17-15(2)22-21-18-8-4-5-9-19(18)23-25(21)16(17)3/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyKBTUFLMXCSOAIG-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.69
Rot. Bonds3

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

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 46539183) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID46539183
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC(C)C1
InChIInChI=1S/C21H26N4O/c1-14-7-6-12-24(13-14)20(26)11-10-17-15(2)22-21-18-8-4-5-9-19(18)23-25(21)16(17)3/h4-5,8-9,14H,6-7,10-13H2,1-3H3
InChIKeyKBTUFLMXCSOAIG-UHFFFAOYSA-N
XLogP3.69
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 26010021
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
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylpiperidin-1-yl)propyl]propanamide
CID 55721520
1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 17482204
methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71702347
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride
CID 119436252
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-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 55476778
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 112836715
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one (CID 46539183) is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC(C)C1.
What is the InChIKey of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is KBTUFLMXCSOAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-14-7-6-12-24(13-14)20(26)11-10-17-15(2)22-21-18-8-4-5-9-19(18)23-25(21)16(17)3/h4-5,8-9,14H,6-7,10-13H2,1-3H3.
What are the key properties of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one?
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 350.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 46539183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).