N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

C22H25N7O2 — CID 121169141

IUPACN-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)NCCNC(=O)c4ccccc4)C3)ncn2)n1
InChIInChI=1S/C22H25N7O2/c1-15-10-16(2)29(27-15)20-11-19(25-14-26-20)28-12-18(13-28)22(31)24-9-8-23-21(30)17-6-4-3-5-7-17/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,23,30)(H,24,31)
InChIKeyXEZQVBSJBAYSNM-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.26
Rot. Bonds7

About N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide

N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (PubChem CID 121169141) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
PubChem CID121169141
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC NameN-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)NCCNC(=O)c4ccccc4)C3)ncn2)n1
InChIInChI=1S/C22H25N7O2/c1-15-10-16(2)29(27-15)20-11-19(25-14-26-20)28-12-18(13-28)22(31)24-9-8-23-21(30)17-6-4-3-5-7-17/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,23,30)(H,24,31)
InChIKeyXEZQVBSJBAYSNM-UHFFFAOYSA-N
XLogP1.26
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide (CID 121169141) is N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCNC(=O)c4ccccc4)C3)ncn2)n1.
What is the InChIKey of N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
The InChIKey is XEZQVBSJBAYSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-15-10-16(2)29(27-15)20-11-19(25-14-26-20)28-12-18(13-28)22(31)24-9-8-23-21(30)17-6-4-3-5-7-17/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,23,30)(H,24,31).
What are the key properties of N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide?
N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamidoethyl)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 121169141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).