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

C23H28N6O2 — CID 44589942

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCCN1CCC(Oc2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)c2)C1
InChIInChI=1S/C23H28N6O2/c1-5-28-10-9-20(14-28)31-19-8-6-7-18(12-19)21-13-22(24-17(4)30)26-23(25-21)29-16(3)11-15(2)27-29/h6-8,11-13,20H,5,9-10,14H2,1-4H3,(H,24,25,26,30)
InChIKeyQKABAKISDAYKRP-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.38
Rot. Bonds6

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

N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide (PubChem CID 44589942) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide
PubChem CID44589942
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCCN1CCC(Oc2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)c2)C1
InChIInChI=1S/C23H28N6O2/c1-5-28-10-9-20(14-28)31-19-8-6-7-18(12-19)21-13-22(24-17(4)30)26-23(25-21)29-16(3)11-15(2)27-29/h6-8,11-13,20H,5,9-10,14H2,1-4H3,(H,24,25,26,30)
InChIKeyQKABAKISDAYKRP-UHFFFAOYSA-N
XLogP3.38
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide (CID 44589942) is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide is CCN1CCC(Oc2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)c2)C1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
The InChIKey is QKABAKISDAYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-5-28-10-9-20(14-28)31-19-8-6-7-18(12-19)21-13-22(24-17(4)30)26-23(25-21)29-16(3)11-15(2)27-29/h6-8,11-13,20H,5,9-10,14H2,1-4H3,(H,24,25,26,30).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide has a molecular weight of 420.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 44589942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).