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

C23H30N8O2 — CID 90654767

IUPACmethyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C23H30N8O2/c1-16-14-21(30-29-16)26-20-15-19(24-10-13-31-11-4-3-5-12-31)27-23(28-20)25-18-8-6-17(7-9-18)22(32)33-2/h6-9,14-15H,3-5,10-13H2,1-2H3,(H4,24,25,26,27,28,29,30)
InChIKeyUVOJHCXRGFEGDQ-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.68
Rot. Bonds9

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

methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 90654767) has the molecular formula C23H30N8O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID90654767
Molecular FormulaC23H30N8O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Namemethyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1
InChIInChI=1S/C23H30N8O2/c1-16-14-21(30-29-16)26-20-15-19(24-10-13-31-11-4-3-5-12-31)27-23(28-20)25-18-8-6-17(7-9-18)22(32)33-2/h6-9,14-15H,3-5,10-13H2,1-2H3,(H4,24,25,26,27,28,29,30)
InChIKeyUVOJHCXRGFEGDQ-UHFFFAOYSA-N
XLogP3.68
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate (CID 90654767) is methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(NCCN3CCCCC3)cc(Nc3cc(C)[nH]n3)n2)cc1.
What is the InChIKey of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is UVOJHCXRGFEGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O2/c1-16-14-21(30-29-16)26-20-15-19(24-10-13-31-11-4-3-5-12-31)27-23(28-20)25-18-8-6-17(7-9-18)22(32)33-2/h6-9,14-15H,3-5,10-13H2,1-2H3,(H4,24,25,26,27,28,29,30).
What are the key properties of methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 450.55 g/mol, XLogP of 3.68, 9 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-(2-piperidin-1-ylethylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 90654767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).