methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate

C16H21N7O3 — CID 167790006

IUPACmethyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnn(CC(=O)N3CCN(C)CC3)c2)nc1
InChIInChI=1S/C16H21N7O3/c1-21-3-5-22(6-4-21)14(24)11-23-10-13(9-19-23)20-16-17-7-12(8-18-16)15(25)26-2/h7-10H,3-6,11H2,1-2H3,(H,17,18,20)
InChIKeyMTFGXLSTVSFYHM-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.02
Rot. Bonds5

About methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate

methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate (PubChem CID 167790006) has the molecular formula C16H21N7O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate
PubChem CID167790006
Molecular FormulaC16H21N7O3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Namemethyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cnn(CC(=O)N3CCN(C)CC3)c2)nc1
InChIInChI=1S/C16H21N7O3/c1-21-3-5-22(6-4-21)14(24)11-23-10-13(9-19-23)20-16-17-7-12(8-18-16)15(25)26-2/h7-10H,3-6,11H2,1-2H3,(H,17,18,20)
InChIKeyMTFGXLSTVSFYHM-UHFFFAOYSA-N
XLogP-0.02
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

3-amino-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]butanamide
CID 119877317
(2R)-2-amino-N-[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]propanamide;dihydrochloride
CID 119877312
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylate
CID 171315068
2-[4-[[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 129246930
N-ethyl-4-[5-methyl-2-[[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 69092879
2-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 122605422
2-[4-[[8-[8-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 129269858
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 135356600
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 118130419
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 154940247
2-[3-(4-ethylpyrazol-1-yl)-1-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]azetidin-3-yl]acetonitrile
CID 134330811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate (CID 167790006) is methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate is COC(=O)c1cnc(Nc2cnn(CC(=O)N3CCN(C)CC3)c2)nc1.
What is the InChIKey of methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
The InChIKey is MTFGXLSTVSFYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O3/c1-21-3-5-22(6-4-21)14(24)11-23-10-13(9-19-23)20-16-17-7-12(8-18-16)15(25)26-2/h7-10H,3-6,11H2,1-2H3,(H,17,18,20).
What are the key properties of methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate?
methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate has a molecular weight of 359.39 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 167790006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).