methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate

C22H24N4O3 — CID 134283493

IUPACmethyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1
InChIInChI=1S/C22H24N4O3/c1-13-5-3-4-6-16(13)19(27)17-11-23-20-18(17)21(25-12-24-20)26-15-9-7-14(8-10-15)22(28)29-2/h3-6,11-12,14-15H,7-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyXEEAYIRJHNSXNF-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.64
Rot. Bonds5

About methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 134283493) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID134283493
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Namemethyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1
InChIInChI=1S/C22H24N4O3/c1-13-5-3-4-6-16(13)19(27)17-11-23-20-18(17)21(25-12-24-20)26-15-9-7-14(8-10-15)22(28)29-2/h3-6,11-12,14-15H,7-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyXEEAYIRJHNSXNF-UHFFFAOYSA-N
XLogP3.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate (CID 134283493) is methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1.
What is the InChIKey of methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is XEEAYIRJHNSXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-13-5-3-4-6-16(13)19(27)17-11-23-20-18(17)21(25-12-24-20)26-15-9-7-14(8-10-15)22(28)29-2/h3-6,11-12,14-15H,7-10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 134283493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).