tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate

C16H22IN5O2 — CID 71014270

IUPACtert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1cc(I)c2c(N)ncnc21
InChIInChI=1S/C16H22IN5O2/c1-16(2,3)24-15(23)22-6-4-5-10(22)7-21-8-11(17)12-13(18)19-9-20-14(12)21/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyOWIFKPIPYPOLEM-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 71014270) has the molecular formula C16H22IN5O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID71014270
Molecular FormulaC16H22IN5O2
Molecular Weight443.29 g/mol
Exact Mass443.08
IUPAC Nametert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1cc(I)c2c(N)ncnc21
InChIInChI=1S/C16H22IN5O2/c1-16(2,3)24-15(23)22-6-4-5-10(22)7-21-8-11(17)12-13(18)19-9-20-14(12)21/h8-10H,4-7H2,1-3H3,(H2,18,19,20)
InChIKeyOWIFKPIPYPOLEM-UHFFFAOYSA-N
XLogP3.02
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(6-amino-8-oxo-7H-purin-9-yl)methyl]pyrrolidine-1-carboxylate
CID 86719295
tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
CID 166748942
tert-butyl (2S)-4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857468
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CID 118519835
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CID 97184474
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl (2S)-2-[[6-(dibenzylamino)-8-oxo-7H-purin-9-yl]methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[[(3-aminoquinoxalin-2-yl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647704
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 129493782
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322
tert-butyl (2R)-2-[(6-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 86329405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate (CID 71014270) is tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cn1cc(I)c2c(N)ncnc21.
What is the InChIKey of tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OWIFKPIPYPOLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN5O2/c1-16(2,3)24-15(23)22-6-4-5-10(22)7-21-8-11(17)12-13(18)19-9-20-14(12)21/h8-10H,4-7H2,1-3H3,(H2,18,19,20).
What are the key properties of tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 443.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71014270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).