N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide

C20H18IN5O2S — CID 71129784

IUPACN-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2ccn3ncc(-c4cccc(I)c4)c3n2)cc1NS(C)(=O)=O
InChIInChI=1S/C20H18IN5O2S/c1-13-6-7-16(11-18(13)25-29(2,27)28)23-19-8-9-26-20(24-19)17(12-22-26)14-4-3-5-15(21)10-14/h3-12,25H,1-2H3,(H,23,24)
InChIKeySMQKSTVRQGJNGV-UHFFFAOYSA-N
MW519.37 g/mol
LogP4.42
Rot. Bonds5

About N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide

N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 71129784) has the molecular formula C20H18IN5O2S and a molecular weight of 519.37 g/mol. Its IUPAC name is N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID71129784
Molecular FormulaC20H18IN5O2S
Molecular Weight519.37 g/mol
Exact Mass519.02
IUPAC NameN-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2ccn3ncc(-c4cccc(I)c4)c3n2)cc1NS(C)(=O)=O
InChIInChI=1S/C20H18IN5O2S/c1-13-6-7-16(11-18(13)25-29(2,27)28)23-19-8-9-26-20(24-19)17(12-22-26)14-4-3-5-15(21)10-14/h3-12,25H,1-2H3,(H,23,24)
InChIKeySMQKSTVRQGJNGV-UHFFFAOYSA-N
XLogP4.42
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide (CID 71129784) is N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide is Cc1ccc(Nc2ccn3ncc(-c4cccc(I)c4)c3n2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is SMQKSTVRQGJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN5O2S/c1-13-6-7-16(11-18(13)25-29(2,27)28)23-19-8-9-26-20(24-19)17(12-22-26)14-4-3-5-15(21)10-14/h3-12,25H,1-2H3,(H,23,24).
What are the key properties of N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide?
N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 519.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(3-iodophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 71129784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).