methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C22H27N7O3 — CID 122189164

IUPACmethyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ncc34)CC2)c1
InChIInChI=1S/C22H27N7O3/c1-28(2)13-22(21(31)26-16-6-4-5-15(11-16)20(30)32-3)7-9-29(10-8-22)19-17-12-25-27-18(17)23-14-24-19/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,26,31)(H,23,24,25,27)
InChIKeyVUTDBZFATUOXQL-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.93
Rot. Bonds6

About methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189164) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189164
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Namemethyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ncc34)CC2)c1
InChIInChI=1S/C22H27N7O3/c1-28(2)13-22(21(31)26-16-6-4-5-15(11-16)20(30)32-3)7-9-29(10-8-22)19-17-12-25-27-18(17)23-14-24-19/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,26,31)(H,23,24,25,27)
InChIKeyVUTDBZFATUOXQL-UHFFFAOYSA-N
XLogP1.93
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.93
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-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189164) is methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ncc34)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is VUTDBZFATUOXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-28(2)13-22(21(31)26-16-6-4-5-15(11-16)20(30)32-3)7-9-29(10-8-22)19-17-12-25-27-18(17)23-14-24-19/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,26,31)(H,23,24,25,27).
What are the key properties of methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-[(dimethylamino)methyl]-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 437.50 g/mol, XLogP of 1.93, 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-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).