tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate

C14H21IN6O2 — CID 121423008

IUPACtert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate
SMILESCN(CCCn1nc(I)c2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21IN6O2/c1-14(2,3)23-13(22)20(4)6-5-7-21-12-9(10(15)19-21)11(16)17-8-18-12/h8H,5-7H2,1-4H3,(H2,16,17,18)
InChIKeyFRIRYBIZQBLYSQ-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate

tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate (PubChem CID 121423008) has the molecular formula C14H21IN6O2 and a molecular weight of 432.27 g/mol. Its IUPAC name is tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate
PubChem CID121423008
Molecular FormulaC14H21IN6O2
Molecular Weight432.27 g/mol
Exact Mass432.08
IUPAC Nametert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate
SMILESCN(CCCn1nc(I)c2c(N)ncnc21)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21IN6O2/c1-14(2,3)23-13(22)20(4)6-5-7-21-12-9(10(15)19-21)11(16)17-8-18-12/h8H,5-7H2,1-4H3,(H2,16,17,18)
InChIKeyFRIRYBIZQBLYSQ-UHFFFAOYSA-N
XLogP2.27
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate (CID 121423008) is tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate is CN(CCCn1nc(I)c2c(N)ncnc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate?
The InChIKey is FRIRYBIZQBLYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN6O2/c1-14(2,3)23-13(22)20(4)6-5-7-21-12-9(10(15)19-21)11(16)17-8-18-12/h8H,5-7H2,1-4H3,(H2,16,17,18).
What are the key properties of tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate?
tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate has a molecular weight of 432.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate is sourced from PubChem (CID 121423008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).