N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide

C19H25N5O4S — CID 118737303

IUPACN-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2c(C)nn3c(NCCNS(C)(=O)=O)cc(C)nc23)cc1OC
InChIInChI=1S/C19H25N5O4S/c1-12-10-17(20-8-9-21-29(5,25)26)24-19(22-12)18(13(2)23-24)14-6-7-15(27-3)16(11-14)28-4/h6-7,10-11,20-21H,8-9H2,1-5H3
InChIKeyKBKJZURSVLNLLH-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.99
Rot. Bonds8

About N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide

N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide (PubChem CID 118737303) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide
PubChem CID118737303
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC NameN-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2c(C)nn3c(NCCNS(C)(=O)=O)cc(C)nc23)cc1OC
InChIInChI=1S/C19H25N5O4S/c1-12-10-17(20-8-9-21-29(5,25)26)24-19(22-12)18(13(2)23-24)14-6-7-15(27-3)16(11-14)28-4/h6-7,10-11,20-21H,8-9H2,1-5H3
InChIKeyKBKJZURSVLNLLH-UHFFFAOYSA-N
XLogP1.99
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide (CID 118737303) is N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide is COc1ccc(-c2c(C)nn3c(NCCNS(C)(=O)=O)cc(C)nc23)cc1OC.
What is the InChIKey of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide?
The InChIKey is KBKJZURSVLNLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-12-10-17(20-8-9-21-29(5,25)26)24-19(22-12)18(13(2)23-24)14-6-7-15(27-3)16(11-14)28-4/h6-7,10-11,20-21H,8-9H2,1-5H3.
What are the key properties of N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide?
N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 118737303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).