3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine

C26H22IN5 — CID 135372917

IUPAC3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN(C)c1ncnc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22IN5/c1-31(2)24-22-23(27)30-32(25(22)29-18-28-24)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyFUQQKFYQNVNKNW-UHFFFAOYSA-N
MW531.40 g/mol
LogP5.34
Rot. Bonds5

About 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine

3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 135372917) has the molecular formula C26H22IN5 and a molecular weight of 531.40 g/mol. Its IUPAC name is 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID135372917
Molecular FormulaC26H22IN5
Molecular Weight531.40 g/mol
Exact Mass531.09
IUPAC Name3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN(C)c1ncnc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22IN5/c1-31(2)24-22-23(27)30-32(25(22)29-18-28-24)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKeyFUQQKFYQNVNKNW-UHFFFAOYSA-N
XLogP5.34
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine
CID 174995659
5-fluoro-3-iodo-1-tritylpyrazolo[5,4-b]pyridine
CID 176620839
6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 161431757
1-tert-butyl-3-(4-fluorophenyl)-N,N-dimethylpyrazolo[5,4-d]pyrimidin-4-amine
CID 24866803
4-iodo-3,5-dimethyl-1-tritylpyrazole
CID 102228984
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
1-tritylpyrazolo[3,4-d]pyrimidine
CID 123834487
3-methyl-1-tritylpyrazole
CID 71182235
5-(4-methylphenyl)-1-trityl-1,2,4-triazole
CID 22358185
4-iodo-1-tritylimidazole;palladium
CID 174711966
(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
CID 141079201
3-methyl-4-oxido-1-tritylpyrazolo[3,4-b]pyrazin-4-ium
CID 155749912

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine (CID 135372917) is 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine is CN(C)c1ncnc2c1c(I)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is FUQQKFYQNVNKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22IN5/c1-31(2)24-22-23(27)30-32(25(22)29-18-28-24)26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3.
What are the key properties of 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine?
3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 531.40 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 135372917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).