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

C22H25FN6O2 — CID 44590096

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)cc(OC3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C22H25FN6O2/c1-13-7-14(2)29(27-13)22-25-20(11-21(26-22)24-15(3)30)16-8-17(23)10-19(9-16)31-18-5-6-28(4)12-18/h7-11,18H,5-6,12H2,1-4H3,(H,24,25,26,30)
InChIKeyKNRXPSXSKMZADD-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.13
Rot. Bonds5

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

N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide (PubChem CID 44590096) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide
PubChem CID44590096
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)cc(OC3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C22H25FN6O2/c1-13-7-14(2)29(27-13)22-25-20(11-21(26-22)24-15(3)30)16-8-17(23)10-19(9-16)31-18-5-6-28(4)12-18/h7-11,18H,5-6,12H2,1-4H3,(H,24,25,26,30)
InChIKeyKNRXPSXSKMZADD-UHFFFAOYSA-N
XLogP3.13
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.13
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-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide (CID 44590096) is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide is CC(=O)Nc1cc(-c2cc(F)cc(OC3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
The InChIKey is KNRXPSXSKMZADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-7-14(2)29(27-13)22-25-20(11-21(26-22)24-15(3)30)16-8-17(23)10-19(9-16)31-18-5-6-28(4)12-18/h7-11,18H,5-6,12H2,1-4H3,(H,24,25,26,30).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide has a molecular weight of 424.48 g/mol, XLogP of 3.13, 5 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-fluoro-5-(1-methylpyrrolidin-3-yl)oxyphenyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 44590096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).