7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine

C14H12ClIN4O2S — CID 141251042

IUPAC7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(Cl)nc2c1c(I)cn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H12ClIN4O2S/c1-17-12-11-10(16)7-20(13(11)19-14(15)18-12)23(21,22)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyDRKRRLQJMWNKGR-UHFFFAOYSA-N
MW462.70 g/mol
LogP3.11
Rot. Bonds4

About 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine

7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 141251042) has the molecular formula C14H12ClIN4O2S and a molecular weight of 462.70 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID141251042
Molecular FormulaC14H12ClIN4O2S
Molecular Weight462.70 g/mol
Exact Mass461.94
IUPAC Name7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(Cl)nc2c1c(I)cn2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H12ClIN4O2S/c1-17-12-11-10(16)7-20(13(11)19-14(15)18-12)23(21,22)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18,19)
InChIKeyDRKRRLQJMWNKGR-UHFFFAOYSA-N
XLogP3.11
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.70
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-7-benzyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 3006449
4-Amino-7-(4-methylbenzyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 3006450
N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]-1-phenylmethanesulfonamide
CID 137648009
1-(Benzenesulfonyl)-2-iodo-1H-pyrrolo[2,3-b]pyridine
CID 23243182
1-Benzenesulfonyl-3-iodo-1H-pyrrolo[2,3-b]pyridine
CID 24229228
4-Chloro-7-(p-toluenesulfonyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 44228967
N-[2-[[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide
CID 49830535
US10966980, Example 151
CID 118868770
4-iodo-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 58691740
N-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
CID 23515122
1-Phenylmethanesulfonyl-4-{1-propyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,2,3,6-tetrahydropyridine
CID 53161231
N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]ethanesulfonamide
CID 53144756

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 141251042) is 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine is CNc1nc(Cl)nc2c1c(I)cn2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DRKRRLQJMWNKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN4O2S/c1-17-12-11-10(16)7-20(13(11)19-14(15)18-12)23(21,22)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,17,18,19).
What are the key properties of 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine?
7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 462.70 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-chloro-5-iodo-N-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 141251042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).