N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide

C27H29FN6O3 — CID 24739812

IUPACN-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C27H29FN6O3/c1-17-10-18(2)34(32-17)25-14-24(30-27(31-25)23-7-6-19(3)37-23)29-26(35)16-36-22-12-20(11-21(28)13-22)15-33-8-4-5-9-33/h6-7,10-14H,4-5,8-9,15-16H2,1-3H3,(H,29,30,31,35)
InChIKeyZLNPFHQZLBUZIW-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.60
Rot. Bonds8

About N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide (PubChem CID 24739812) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
PubChem CID24739812
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC NameN-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C27H29FN6O3/c1-17-10-18(2)34(32-17)25-14-24(30-27(31-25)23-7-6-19(3)37-23)29-26(35)16-36-22-12-20(11-21(28)13-22)15-33-8-4-5-9-33/h6-7,10-14H,4-5,8-9,15-16H2,1-3H3,(H,29,30,31,35)
InChIKeyZLNPFHQZLBUZIW-UHFFFAOYSA-N
XLogP4.60
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
The IUPAC name of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide (CID 24739812) is N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide.
What is the SMILES notation for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
The canonical SMILES for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide is Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN4CCCC4)c3)nc(-c3ccc(C)o3)n2)n1.
What is the InChIKey of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
The InChIKey is ZLNPFHQZLBUZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-17-10-18(2)34(32-17)25-14-24(30-27(31-25)23-7-6-19(3)37-23)29-26(35)16-36-22-12-20(11-21(28)13-22)15-33-8-4-5-9-33/h6-7,10-14H,4-5,8-9,15-16H2,1-3H3,(H,29,30,31,35).
What are the key properties of N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide has a molecular weight of 504.57 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenoxy]acetamide is sourced from PubChem (CID 24739812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).