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

C19H25F2N5O2 — CID 146365345

IUPACtert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ncnc3[nH]cc(C4CC4(F)F)c23)C1
InChIInChI=1S/C19H25F2N5O2/c1-18(2,3)28-17(27)26-6-4-5-11(9-26)25-16-14-12(13-7-19(13,20)21)8-22-15(14)23-10-24-16/h8,10-11,13H,4-7,9H2,1-3H3,(H2,22,23,24,25)
InChIKeyGRDUKUOLSNYZAC-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.89
Rot. Bonds3

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

tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 146365345) has the molecular formula C19H25F2N5O2 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID146365345
Molecular FormulaC19H25F2N5O2
Molecular Weight393.44 g/mol
Exact Mass393.20
IUPAC Nametert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ncnc3[nH]cc(C4CC4(F)F)c23)C1
InChIInChI=1S/C19H25F2N5O2/c1-18(2,3)28-17(27)26-6-4-5-11(9-26)25-16-14-12(13-7-19(13,20)21)8-22-15(14)23-10-24-16/h8,10-11,13H,4-7,9H2,1-3H3,(H2,22,23,24,25)
InChIKeyGRDUKUOLSNYZAC-UHFFFAOYSA-N
XLogP3.89
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]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 (3R)-3-[[5-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118116276
tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365336
1-[(2S,5R)-5-[[5-[(1R)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 166016262
1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 146343646
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]but-2-en-1-one
CID 146343672
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
(E)-1-[(2S,5R)-5-[[5-[(1S)-2,2-difluorocyclopropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]-4-(methylamino)but-2-en-1-one
CID 146343706
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 178068978
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
(Z)-1-[(3R)-3-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 177243206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 146365345) is tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ncnc3[nH]cc(C4CC4(F)F)c23)C1.
What is the InChIKey of tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is GRDUKUOLSNYZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O2/c1-18(2,3)28-17(27)26-6-4-5-11(9-26)25-16-14-12(13-7-19(13,20)21)8-22-15(14)23-10-24-16/h8,10-11,13H,4-7,9H2,1-3H3,(H2,22,23,24,25).
What are the key properties of tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146365345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).