N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide

C22H26IN5O4S — CID 67523026

IUPACN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide
SMILESCc1cc(I)cc(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(=O)n3[nH]2)c1NS(C)(=O)=O
InChIInChI=1S/C22H26IN5O4S/c1-12-9-15(23)10-16(20(12)26-33(4,31)32)22(30)27-8-6-5-7-18(27)17-11-19-24-14(3)13(2)21(29)28(19)25-17/h9-11,18,25-26H,5-8H2,1-4H3/t18-/m0/s1
InChIKeyWCPTYIMYVUCJQA-SFHVURJKSA-N
MW583.45 g/mol
LogP3.29
Rot. Bonds4

About N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide

N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide (PubChem CID 67523026) has the molecular formula C22H26IN5O4S and a molecular weight of 583.45 g/mol. Its IUPAC name is N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide
PubChem CID67523026
Molecular FormulaC22H26IN5O4S
Molecular Weight583.45 g/mol
Exact Mass583.08
IUPAC NameN-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide
SMILESCc1cc(I)cc(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(=O)n3[nH]2)c1NS(C)(=O)=O
InChIInChI=1S/C22H26IN5O4S/c1-12-9-15(23)10-16(20(12)26-33(4,31)32)22(30)27-8-6-5-7-18(27)17-11-19-24-14(3)13(2)21(29)28(19)25-17/h9-11,18,25-26H,5-8H2,1-4H3/t18-/m0/s1
InChIKeyWCPTYIMYVUCJQA-SFHVURJKSA-N
XLogP3.29
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.45
LogP ≤ 53.29
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-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide (CID 67523026) is N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide is Cc1cc(I)cc(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(=O)n3[nH]2)c1NS(C)(=O)=O.
What is the InChIKey of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide?
The InChIKey is WCPTYIMYVUCJQA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26IN5O4S/c1-12-9-15(23)10-16(20(12)26-33(4,31)32)22(30)27-8-6-5-7-18(27)17-11-19-24-14(3)13(2)21(29)28(19)25-17/h9-11,18,25-26H,5-8H2,1-4H3/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide?
N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide has a molecular weight of 583.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-iodo-6-methylphenyl]methanesulfonamide is sourced from PubChem (CID 67523026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).