N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide

C14H14IN5O2S — CID 58597194

IUPACN-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cn2cc(I)c3c(N)ncnc32)cc1
InChIInChI=1S/C14H14IN5O2S/c1-23(21,22)19-10-4-2-9(3-5-10)6-20-7-11(15)12-13(16)17-8-18-14(12)20/h2-5,7-8,19H,6H2,1H3,(H2,16,17,18)
InChIKeyZHIINIVMIPOUEN-UHFFFAOYSA-N
MW443.27 g/mol
LogP2.04
Rot. Bonds4

About N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide

N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide (PubChem CID 58597194) has the molecular formula C14H14IN5O2S and a molecular weight of 443.27 g/mol. Its IUPAC name is N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide
PubChem CID58597194
Molecular FormulaC14H14IN5O2S
Molecular Weight443.27 g/mol
Exact Mass442.99
IUPAC NameN-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cn2cc(I)c3c(N)ncnc32)cc1
InChIInChI=1S/C14H14IN5O2S/c1-23(21,22)19-10-4-2-9(3-5-10)6-20-7-11(15)12-13(16)17-8-18-14(12)20/h2-5,7-8,19H,6H2,1H3,(H2,16,17,18)
InChIKeyZHIINIVMIPOUEN-UHFFFAOYSA-N
XLogP2.04
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
CID 68784661
5-iodo-7-prop-2-ynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 134518834
4-amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 510433
5-iodo-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 176888439
7-benzyl-5-iodo-4-phenylsulfanylpyrrolo[2,3-d]pyrimidine
CID 122221143
N-[4-(aminomethyl)phenyl]methanesulfonamide;ethane
CID 142116771
N-[4-(hydrazinylmethyl)phenyl]methanesulfonamide
CID 67149033
CID 19431496
CID 19431496
5-iodo-7-(pyrrolidin-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 154465619
[2-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-1-(2-bromophenyl)ethyl]carbamic acid
CID 175411613
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958
N-[4-(pyridin-4-ylmethyl)phenyl]methanesulfonamide
CID 56920768

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide (CID 58597194) is N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cn2cc(I)c3c(N)ncnc32)cc1.
What is the InChIKey of N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is ZHIINIVMIPOUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN5O2S/c1-23(21,22)19-10-4-2-9(3-5-10)6-20-7-11(15)12-13(16)17-8-18-14(12)20/h2-5,7-8,19H,6H2,1H3,(H2,16,17,18).
What are the key properties of N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide?
N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 443.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58597194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).