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

C20H30IN5O2 — CID 166748942

IUPACtert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1C(C)(C)C
InChIInChI=1S/C20H30IN5O2/c1-19(2,3)14-9-12(7-8-25(14)18(27)28-20(4,5)6)26-10-13(21)15-16(22)23-11-24-17(15)26/h10-12,14H,7-9H2,1-6H3,(H2,22,23,24)
InChIKeyGZPXYCFQWMIYAX-UHFFFAOYSA-N
MW499.40 g/mol
LogP4.60
Rot. Bonds1

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

tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate (PubChem CID 166748942) has the molecular formula C20H30IN5O2 and a molecular weight of 499.40 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
PubChem CID166748942
Molecular FormulaC20H30IN5O2
Molecular Weight499.40 g/mol
Exact Mass499.14
IUPAC Nametert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1C(C)(C)C
InChIInChI=1S/C20H30IN5O2/c1-19(2,3)14-9-12(7-8-25(14)18(27)28-20(4,5)6)26-10-13(21)15-16(22)23-11-24-17(15)26/h10-12,14H,7-9H2,1-6H3,(H2,22,23,24)
InChIKeyGZPXYCFQWMIYAX-UHFFFAOYSA-N
XLogP4.60
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857468
tert-butyl 2-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]pyrrolidine-1-carboxylate
CID 71014270
[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 138617490
4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758760
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
1-[3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 175353197
1-[(3S)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162728756
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
7-[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 70975742
tert-butyl (2S)-4-[4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 158956628
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
sodium;3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclobutan-1-one;periodate
CID 158702381

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate (CID 166748942) is tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(I)c3c(N)ncnc32)CC1C(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate?
The InChIKey is GZPXYCFQWMIYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30IN5O2/c1-19(2,3)14-9-12(7-8-25(14)18(27)28-20(4,5)6)26-10-13(21)15-16(22)23-11-24-17(15)26/h10-12,14H,7-9H2,1-6H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate?
tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate has a molecular weight of 499.40 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-tert-butylpiperidine-1-carboxylate is sourced from PubChem (CID 166748942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).