tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate

C15H21IN6O2 — CID 174711996

IUPACtert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)Cn1nc(I)c2c(N)ncnc21
InChIInChI=1S/C15H21IN6O2/c1-5-8(10(17)14(23)24-15(2,3)4)6-22-13-9(11(16)21-22)12(18)19-7-20-13/h7-8,17H,5-6H2,1-4H3,(H2,18,19,20)/b17-10-/t8-/m1/s1
InChIKeyYEACLBZFKHURRT-VHSWAEMSSA-N
MW444.28 g/mol
LogP2.40
Rot. Bonds5

About tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate

tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate (PubChem CID 174711996) has the molecular formula C15H21IN6O2 and a molecular weight of 444.28 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
PubChem CID174711996
Molecular FormulaC15H21IN6O2
Molecular Weight444.28 g/mol
Exact Mass444.08
IUPAC Nametert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)Cn1nc(I)c2c(N)ncnc21
InChIInChI=1S/C15H21IN6O2/c1-5-8(10(17)14(23)24-15(2,3)4)6-22-13-9(11(16)21-22)12(18)19-7-20-13/h7-8,17H,5-6H2,1-4H3,(H2,18,19,20)/b17-10-/t8-/m1/s1
InChIKeyYEACLBZFKHURRT-VHSWAEMSSA-N
XLogP2.40
TPSA119.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-ethyl-2-iminopentanoate
CID 174619481
tert-butyl N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)propyl]-N-methylcarbamate
CID 121423008
1-(2,2-diethoxyethyl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 122705250
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
CID 175533263
tert-butyl (3R)-3-ethyl-2-imino-5-oxopentanoate
CID 174705876
tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate
CID 170521979
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
1-(1,3-difluoropropan-2-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 58597176
3-iodo-1-prop-2-ynylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155672394
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate?
The IUPAC name of tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate (CID 174711996) is tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate?
The canonical SMILES for tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate is [H]/N=C(\C(=O)OC(C)(C)C)[C@H](CC)Cn1nc(I)c2c(N)ncnc21.
What is the InChIKey of tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate?
The InChIKey is YEACLBZFKHURRT-VHSWAEMSSA-N. The full InChI is InChI=1S/C15H21IN6O2/c1-5-8(10(17)14(23)24-15(2,3)4)6-22-13-9(11(16)21-22)12(18)19-7-20-13/h7-8,17H,5-6H2,1-4H3,(H2,18,19,20)/b17-10-/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate?
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate has a molecular weight of 444.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate is sourced from PubChem (CID 174711996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).