[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate

C14H13IN6O2 — CID 175533263

IUPAC[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(Cn2nc(I)c3c(N)ncnc32)cc1
InChIInChI=1S/C14H13IN6O2/c15-11-10-12(16)18-7-19-13(10)21(20-11)5-8-1-3-9(4-2-8)6-23-14(17)22/h1-4,7H,5-6H2,(H2,17,22)(H2,16,18,19)
InChIKeyFVHULEVADNUDPD-UHFFFAOYSA-N
MW424.20 g/mol
LogP1.66
Rot. Bonds4

About [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate

[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate (PubChem CID 175533263) has the molecular formula C14H13IN6O2 and a molecular weight of 424.20 g/mol. Its IUPAC name is [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate.

Molecular Properties

Compound Name[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
PubChem CID175533263
Molecular FormulaC14H13IN6O2
Molecular Weight424.20 g/mol
Exact Mass424.01
IUPAC Name[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate
SMILESNC(=O)OCc1ccc(Cn2nc(I)c3c(N)ncnc32)cc1
InChIInChI=1S/C14H13IN6O2/c15-11-10-12(16)18-7-19-13(10)21(20-11)5-8-1-3-9(4-2-8)6-23-14(17)22/h1-4,7H,5-6H2,(H2,17,22)(H2,16,18,19)
InChIKeyFVHULEVADNUDPD-UHFFFAOYSA-N
XLogP1.66
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 160661826
5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pentan-1-ol
CID 165404172
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
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
1-bromo-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 162718026
tert-butyl (3R)-3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-2-iminopentanoate
CID 174711996
3-iodo-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905337
copper;1-cyclopropyl-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;diacetate
CID 175873270
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835
[4-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl] acetate
CID 175032696

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate?
The IUPAC name of [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate (CID 175533263) is [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate.
What is the SMILES notation for [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate?
The canonical SMILES for [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate is NC(=O)OCc1ccc(Cn2nc(I)c3c(N)ncnc32)cc1.
What is the InChIKey of [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate?
The InChIKey is FVHULEVADNUDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN6O2/c15-11-10-12(16)18-7-19-13(10)21(20-11)5-8-1-3-9(4-2-8)6-23-14(17)22/h1-4,7H,5-6H2,(H2,17,22)(H2,16,18,19).
What are the key properties of [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate?
[4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate has a molecular weight of 424.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]methyl carbamate is sourced from PubChem (CID 175533263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).