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

C22H25FN6O2 — CID 25110630

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(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)/t18-/m0/s1
InChIKeyKNRXPSXSKMZADD-SFHVURJKSA-N
MW424.48 g/mol
LogP3.13
Rot. Bonds5

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

N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide (PubChem CID 25110630) 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-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide
PubChem CID25110630
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(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)/t18-/m0/s1
InChIKeyKNRXPSXSKMZADD-SFHVURJKSA-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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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 25138075
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(2-fluoro-3-methoxyphenyl)pyrimidin-4-yl]acetamide
CID 25138076
N-[6-(3,5-dimethoxyphenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-4-yl]acetamide
CID 25138077
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(3-((dimethylamino)methyl)phenoxy)acetamide
CID 16654984
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(3-((ethyl(methyl)amino)methyl)phenoxy)acetamide
CID 24739646
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(3-(2-(dimethylamino)ethyl)phenoxy)acetamide
CID 24739648
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy)acetamide
CID 24739812
N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl)-2-(3-((dimethylamino)methyl)-5-fluorophenoxy)acetamide
CID 24739814
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(2-methoxyethoxy)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25138080
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-methylpiperidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589945
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-fluoro-5-(1-methylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44590096
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-fluoro-5-hydroxyphenyl)pyrimidin-4-yl)acetamide
CID 44589836

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide (CID 25110630) is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-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-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide is CC(=O)Nc1cc(-c2cc(F)cc(O[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
The InChIKey is KNRXPSXSKMZADD-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-fluoro-5-[(3S)-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-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 25110630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).