N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide

C21H25N7O2 — CID 25138089

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C21H25N7O2/c1-14-12-15(2)28(26-14)21-24-18(13-19(25-21)22-16(3)29)17-6-4-7-20(23-17)27-8-5-10-30-11-9-27/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,22,24,25,29)
InChIKeyKWQQYOALARJKSN-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.53
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide

N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide (PubChem CID 25138089) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide
PubChem CID25138089
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C21H25N7O2/c1-14-12-15(2)28(26-14)21-24-18(13-19(25-21)22-16(3)29)17-6-4-7-20(23-17)27-8-5-10-30-11-9-27/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,22,24,25,29)
InChIKeyKWQQYOALARJKSN-UHFFFAOYSA-N
XLogP2.53
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide (CID 25138089) is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide is CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
The InChIKey is KWQQYOALARJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-14-12-15(2)28(26-14)21-24-18(13-19(25-21)22-16(3)29)17-6-4-7-20(23-17)27-8-5-10-30-11-9-27/h4,6-7,12-13H,5,8-11H2,1-3H3,(H,22,24,25,29).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide has a molecular weight of 407.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[6-(1,4-oxazepan-4-yl)-2-pyridinyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 25138089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).