methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C20H22N6O3 — CID 122189167

IUPACmethyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C20H22N6O3/c1-29-18(27)13-3-2-4-14(11-13)25-19(28)20(21)6-9-26(10-7-20)17-15-5-8-22-16(15)23-12-24-17/h2-5,8,11-12H,6-7,9-10,21H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyNEAFSODAYAUEGX-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.68
Rot. Bonds4

About methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189167) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189167
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Namemethyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C20H22N6O3/c1-29-18(27)13-3-2-4-14(11-13)25-19(28)20(21)6-9-26(10-7-20)17-15-5-8-22-16(15)23-12-24-17/h2-5,8,11-12H,6-7,9-10,21H2,1H3,(H,25,28)(H,22,23,24)
InChIKeyNEAFSODAYAUEGX-UHFFFAOYSA-N
XLogP1.68
TPSA126.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189167) is methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1.
What is the InChIKey of methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is NEAFSODAYAUEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-29-18(27)13-3-2-4-14(11-13)25-19(28)20(21)6-9-26(10-7-20)17-15-5-8-22-16(15)23-12-24-17/h2-5,8,11-12H,6-7,9-10,21H2,1H3,(H,25,28)(H,22,23,24).
What are the key properties of methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 394.44 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).