1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide

C18H19N7O3S — CID 122161183

IUPAC1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide
SMILESCS(=O)(=O)Nc1cccc(NC(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)c1
InChIInChI=1S/C18H19N7O3S/c1-29(27,28)23-15-4-2-3-14(7-15)22-18(26)13-9-25(10-13)17-8-16(20-11-21-17)24-6-5-19-12-24/h2-8,11-13,23H,9-10H2,1H3,(H,22,26)
InChIKeyQVVRGYMRTSFCMT-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.11
Rot. Bonds6

About 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide

1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide (PubChem CID 122161183) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide
PubChem CID122161183
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Name1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide
SMILESCS(=O)(=O)Nc1cccc(NC(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)c1
InChIInChI=1S/C18H19N7O3S/c1-29(27,28)23-15-4-2-3-14(7-15)22-18(26)13-9-25(10-13)17-8-16(20-11-21-17)24-6-5-19-12-24/h2-8,11-13,23H,9-10H2,1H3,(H,22,26)
InChIKeyQVVRGYMRTSFCMT-UHFFFAOYSA-N
XLogP1.11
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide?
The IUPAC name of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide (CID 122161183) is 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide is CS(=O)(=O)Nc1cccc(NC(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)c1.
What is the InChIKey of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide?
The InChIKey is QVVRGYMRTSFCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-29(27,28)23-15-4-2-3-14(7-15)22-18(26)13-9-25(10-13)17-8-16(20-11-21-17)24-6-5-19-12-24/h2-8,11-13,23H,9-10H2,1H3,(H,22,26).
What are the key properties of 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide?
1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-ylpyrimidin-4-yl)-N-[3-(methanesulfonamido)phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 122161183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).