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

C24H30N6O2 — CID 134421025

IUPACmethyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCNCc1ccc(-c2ccnc(Nc3cnn(C4CCC(C(=O)OC)CC4)c3)n2)cc1C
InChIInChI=1S/C24H30N6O2/c1-16-12-18(4-5-19(16)13-25-2)22-10-11-26-24(29-22)28-20-14-27-30(15-20)21-8-6-17(7-9-21)23(31)32-3/h4-5,10-12,14-15,17,21,25H,6-9,13H2,1-3H3,(H,26,28,29)
InChIKeyURVPNPFYJTWWIR-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.02
Rot. Bonds7

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

methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 134421025) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
PubChem CID134421025
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Namemethyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
SMILESCNCc1ccc(-c2ccnc(Nc3cnn(C4CCC(C(=O)OC)CC4)c3)n2)cc1C
InChIInChI=1S/C24H30N6O2/c1-16-12-18(4-5-19(16)13-25-2)22-10-11-26-24(29-22)28-20-14-27-30(15-20)21-8-6-17(7-9-21)23(31)32-3/h4-5,10-12,14-15,17,21,25H,6-9,13H2,1-3H3,(H,26,28,29)
InChIKeyURVPNPFYJTWWIR-UHFFFAOYSA-N
XLogP4.02
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 134421025) is methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is CNCc1ccc(-c2ccnc(Nc3cnn(C4CCC(C(=O)OC)CC4)c3)n2)cc1C.
What is the InChIKey of methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is URVPNPFYJTWWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-16-12-18(4-5-19(16)13-25-2)22-10-11-26-24(29-22)28-20-14-27-30(15-20)21-8-6-17(7-9-21)23(31)32-3/h4-5,10-12,14-15,17,21,25H,6-9,13H2,1-3H3,(H,26,28,29).
What are the key properties of methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[3-methyl-4-(methylaminomethyl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134421025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).