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

C22H28N8O2 — CID 90654773

IUPACmethyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H28N8O2/c1-15-12-19(28-27-15)24-18-13-20(30-10-8-29(2)9-11-30)26-22(25-18)23-14-16-4-6-17(7-5-16)21(31)32-3/h4-7,12-13H,8-11,14H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyBOFOMRJODJQCEL-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.40
Rot. Bonds7

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

methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate (PubChem CID 90654773) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
PubChem CID90654773
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Namemethyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H28N8O2/c1-15-12-19(28-27-15)24-18-13-20(30-10-8-29(2)9-11-30)26-22(25-18)23-14-16-4-6-17(7-5-16)21(31)32-3/h4-7,12-13H,8-11,14H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyBOFOMRJODJQCEL-UHFFFAOYSA-N
XLogP2.40
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate (CID 90654773) is methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate?
The InChIKey is BOFOMRJODJQCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-15-12-19(28-27-15)24-18-13-20(30-10-8-29(2)9-11-30)26-22(25-18)23-14-16-4-6-17(7-5-16)21(31)32-3/h4-7,12-13H,8-11,14H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate?
methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate has a molecular weight of 436.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 90654773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).