2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide

C25H27FN6O3 — CID 24739814

IUPAC2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C25H27FN6O3/c1-15-8-16(2)32(30-15)23-12-22(28-25(29-23)21-7-6-17(3)35-21)27-24(33)14-34-20-10-18(13-31(4)5)9-19(26)11-20/h6-12H,13-14H2,1-5H3,(H,27,28,29,33)
InChIKeyXHZNAIPWEJMXIP-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.07
Rot. Bonds8

About 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide

2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 24739814) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
PubChem CID24739814
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C25H27FN6O3/c1-15-8-16(2)32(30-15)23-12-22(28-25(29-23)21-7-6-17(3)35-21)27-24(33)14-34-20-10-18(13-31(4)5)9-19(26)11-20/h6-12H,13-14H2,1-5H3,(H,27,28,29,33)
InChIKeyXHZNAIPWEJMXIP-UHFFFAOYSA-N
XLogP4.07
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(furan-2-yl)pyrimidin-4-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24768401
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768404
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 24768414
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 24768415
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-{4-[(dimethylamino)methyl]piperidin-1-yl}acetamide
CID 24768418
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-acetylpiperazin-1-yl)acetamide
CID 24768419
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(morpholin-4-yl)acetamide
CID 24768420
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)acetamide
CID 24768421
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(4-methoxypiperidin-1-yl)acetamide
CID 24768422
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 24768423
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-(pyrrolidin-1-yl)acetamide
CID 24768424
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 24768425

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide (CID 24739814) is 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide is Cc1cc(C)n(-c2cc(NC(=O)COc3cc(F)cc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1.
What is the InChIKey of 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
The InChIKey is XHZNAIPWEJMXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-15-8-16(2)32(30-15)23-12-22(28-25(29-23)21-7-6-17(3)35-21)27-24(33)14-34-20-10-18(13-31(4)5)9-19(26)11-20/h6-12H,13-14H2,1-5H3,(H,27,28,29,33).
What are the key properties of 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 478.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(dimethylamino)methyl]-5-fluorophenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 24739814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).