1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide

C22H25N7O — CID 73348035

IUPAC1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide
SMILESNC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1
InChIInChI=1S/C22H25N7O/c23-21(30)18-9-10-29(18)22-24-16(11-14-5-2-1-3-6-14)12-19(26-22)25-20-13-17(27-28-20)15-7-4-8-15/h1-3,5-6,12-13,15,18H,4,7-11H2,(H2,23,30)(H2,24,25,26,27,28)
InChIKeyWKMYUHUMKWPSCQ-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.87
Rot. Bonds7

About 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide

1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide (PubChem CID 73348035) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide
PubChem CID73348035
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide
SMILESNC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1
InChIInChI=1S/C22H25N7O/c23-21(30)18-9-10-29(18)22-24-16(11-14-5-2-1-3-6-14)12-19(26-22)25-20-13-17(27-28-20)15-7-4-8-15/h1-3,5-6,12-13,15,18H,4,7-11H2,(H2,23,30)(H2,24,25,26,27,28)
InChIKeyWKMYUHUMKWPSCQ-UHFFFAOYSA-N
XLogP2.87
TPSA112.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide?
The IUPAC name of 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide (CID 73348035) is 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide.
What is the SMILES notation for 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide?
The canonical SMILES for 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide is NC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1.
What is the InChIKey of 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide?
The InChIKey is WKMYUHUMKWPSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c23-21(30)18-9-10-29(18)22-24-16(11-14-5-2-1-3-6-14)12-19(26-22)25-20-13-17(27-28-20)15-7-4-8-15/h1-3,5-6,12-13,15,18H,4,7-11H2,(H2,23,30)(H2,24,25,26,27,28).
What are the key properties of 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide?
1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-6-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-2-carboxamide is sourced from PubChem (CID 73348035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).