1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide

C22H27N7O2 — CID 121169139

IUPAC1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)NCc4cccnc4OC(C)C)C3)ncn2)n1
InChIInChI=1S/C22H27N7O2/c1-14(2)31-22-17(6-5-7-23-22)10-24-21(30)18-11-28(12-18)19-9-20(26-13-25-19)29-16(4)8-15(3)27-29/h5-9,13-14,18H,10-12H2,1-4H3,(H,24,30)
InChIKeyXEUFFSISENQLGX-UHFFFAOYSA-N
MW421.51 g/mol
LogP2.21
Rot. Bonds7

About 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide

1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide (PubChem CID 121169139) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide
PubChem CID121169139
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CC(C(=O)NCc4cccnc4OC(C)C)C3)ncn2)n1
InChIInChI=1S/C22H27N7O2/c1-14(2)31-22-17(6-5-7-23-22)10-24-21(30)18-11-28(12-18)19-9-20(26-13-25-19)29-16(4)8-15(3)27-29/h5-9,13-14,18H,10-12H2,1-4H3,(H,24,30)
InChIKeyXEUFFSISENQLGX-UHFFFAOYSA-N
XLogP2.21
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide (CID 121169139) is 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide is Cc1cc(C)n(-c2cc(N3CC(C(=O)NCc4cccnc4OC(C)C)C3)ncn2)n1.
What is the InChIKey of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide?
The InChIKey is XEUFFSISENQLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-14(2)31-22-17(6-5-7-23-22)10-24-21(30)18-11-28(12-18)19-9-20(26-13-25-19)29-16(4)8-15(3)27-29/h5-9,13-14,18H,10-12H2,1-4H3,(H,24,30).
What are the key properties of 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide?
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 121169139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).