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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365345
tert-butyl (3R)-3-[[5-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118116276
tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580560
tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365336
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl 3-[7-[amino(hydroxy)methyl]-1H-indol-4-yl]piperidine-1-carboxylate
CID 163894718
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144
tert-butyl 3-[(E)-3-amino-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 170876820
methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 163441441

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).