tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate

C19H28N6O2 — CID 178068978

IUPACtert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCN(C)/C=N\c1ncnc2[nH]cc(C3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C19H28N6O2/c1-19(2,3)27-18(26)25-8-6-7-13(10-25)14-9-20-16-15(14)17(22-11-21-16)23-12-24(4)5/h9,11-13H,6-8,10H2,1-5H3,(H,20,21,22)/b23-12-
InChIKeyDFAYABIYLARBDF-FMCGGJTJSA-N
MW372.47 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 178068978) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID178068978
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Nametert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCN(C)/C=N\c1ncnc2[nH]cc(C3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C19H28N6O2/c1-19(2,3)27-18(26)25-8-6-7-13(10-25)14-9-20-16-15(14)17(22-11-21-16)23-12-24(4)5/h9,11-13H,6-8,10H2,1-5H3,(H,20,21,22)/b23-12-
InChIKeyDFAYABIYLARBDF-FMCGGJTJSA-N
XLogP3.29
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate (CID 178068978) is tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate is CN(C)/C=N\c1ncnc2[nH]cc(C3CCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is DFAYABIYLARBDF-FMCGGJTJSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-19(2,3)27-18(26)25-8-6-7-13(10-25)14-9-20-16-15(14)17(22-11-21-16)23-12-24(4)5/h9,11-13H,6-8,10H2,1-5H3,(H,20,21,22)/b23-12-.
What are the key properties of tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178068978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).