methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C23H28N6O2 — CID 122646762

IUPACmethyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C23H28N6O2/c1-15-11-17(3-4-18(15)12-24)21-9-10-25-23(28-21)27-19-13-26-29(14-19)20-7-5-16(6-8-20)22(30)31-2/h3-4,9-11,13-14,16,20H,5-8,12,24H2,1-2H3,(H,25,27,28)
InChIKeySUOIDAMRLHUCGT-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.76
Rot. Bonds6

About methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 122646762) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID122646762
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Namemethyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1
InChIInChI=1S/C23H28N6O2/c1-15-11-17(3-4-18(15)12-24)21-9-10-25-23(28-21)27-19-13-26-29(14-19)20-7-5-16(6-8-20)22(30)31-2/h3-4,9-11,13-14,16,20H,5-8,12,24H2,1-2H3,(H,25,27,28)
InChIKeySUOIDAMRLHUCGT-UHFFFAOYSA-N
XLogP3.76
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 122646762) is methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CN)c(C)c4)n3)cn2)CC1.
What is the InChIKey of methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is SUOIDAMRLHUCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-11-17(3-4-18(15)12-24)21-9-10-25-23(28-21)27-19-13-26-29(14-19)20-7-5-16(6-8-20)22(30)31-2/h3-4,9-11,13-14,16,20H,5-8,12,24H2,1-2H3,(H,25,27,28).
What are the key properties of methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[4-(aminomethyl)-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 122646762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).