methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate

C20H24N8O2 — CID 90654763

IUPACmethyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
InChIInChI=1S/C20H24N8O2/c1-13-11-17(27-26-13)23-16-12-18(28-9-7-21-8-10-28)25-20(24-16)22-15-5-3-14(4-6-15)19(29)30-2/h3-6,11-12,21H,7-10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyNKTDXYYRTOEURO-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.19
Rot. Bonds6

About methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate

methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate (PubChem CID 90654763) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate
PubChem CID90654763
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Namemethyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
InChIInChI=1S/C20H24N8O2/c1-13-11-17(27-26-13)23-16-12-18(28-9-7-21-8-10-28)25-20(24-16)22-15-5-3-14(4-6-15)19(29)30-2/h3-6,11-12,21H,7-10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyNKTDXYYRTOEURO-UHFFFAOYSA-N
XLogP2.19
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-[4-[[4-(4-ethylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 166633545
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498
methyl 4-[[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112910811
N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 59420752
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[(5-piperidin-1-yl-1,2,4-triazin-3-yl)amino]benzoate
CID 112941946
methyl 4-[[4,6-di(pyrrolidin-3-yl)-1,3,5-triazin-2-yl]amino]benzoate
CID 171851129
methyl 4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112857139
methyl 4-methyl-6-piperazin-1-ylpyridine-2-carboxylate
CID 174326675
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate (CID 90654763) is methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate?
The InChIKey is NKTDXYYRTOEURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-13-11-17(27-26-13)23-16-12-18(28-9-7-21-8-10-28)25-20(24-16)22-15-5-3-14(4-6-15)19(29)30-2/h3-6,11-12,21H,7-10H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate has a molecular weight of 408.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 90654763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).