methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C23H28N6O4 — CID 122189166

IUPACmethyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4c3CC(=O)N4)CC2)c1
InChIInChI=1S/C23H28N6O4/c1-28(2)13-23(22(32)26-16-6-4-5-15(11-16)21(31)33-3)7-9-29(10-8-23)20-17-12-18(30)27-19(17)24-14-25-20/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,26,32)(H,24,25,27,30)
InChIKeySGTQAYSNMALFSG-UHFFFAOYSA-N
MW452.52 g/mol
LogP1.54
Rot. Bonds6

About methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189166) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189166
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4c3CC(=O)N4)CC2)c1
InChIInChI=1S/C23H28N6O4/c1-28(2)13-23(22(32)26-16-6-4-5-15(11-16)21(31)33-3)7-9-29(10-8-23)20-17-12-18(30)27-19(17)24-14-25-20/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,26,32)(H,24,25,27,30)
InChIKeySGTQAYSNMALFSG-UHFFFAOYSA-N
XLogP1.54
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189166) is methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4c3CC(=O)N4)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is SGTQAYSNMALFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-28(2)13-23(22(32)26-16-6-4-5-15(11-16)21(31)33-3)7-9-29(10-8-23)20-17-12-18(30)27-19(17)24-14-25-20/h4-6,11,14H,7-10,12-13H2,1-3H3,(H,26,32)(H,24,25,27,30).
What are the key properties of methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 452.52 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).