N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide

C25H31N5O3 — CID 92624323

IUPACN-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCCCN2C(=O)c2oc3ccccc3c2C)n1
InChIInChI=1S/C25H31N5O3/c1-16-19-10-6-7-12-21(19)33-23(16)25(32)30-13-9-8-11-20(30)24-26-18(15-29(5)17(2)31)14-22(27-24)28(3)4/h6-7,10,12,14,20H,8-9,11,13,15H2,1-5H3/t20-/m0/s1
InChIKeyPRAULCLEGMVUNP-FQEVSTJZSA-N
MW449.56 g/mol
LogP3.94
Rot. Bonds5

About N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide

N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide (PubChem CID 92624323) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
PubChem CID92624323
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
SMILESCC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCCCN2C(=O)c2oc3ccccc3c2C)n1
InChIInChI=1S/C25H31N5O3/c1-16-19-10-6-7-12-21(19)33-23(16)25(32)30-13-9-8-11-20(30)24-26-18(15-29(5)17(2)31)14-22(27-24)28(3)4/h6-7,10,12,14,20H,8-9,11,13,15H2,1-5H3/t20-/m0/s1
InChIKeyPRAULCLEGMVUNP-FQEVSTJZSA-N
XLogP3.94
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(dimethylamino)-2-[1-(3-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110092366
N-[[2-[(2S)-1-(cyclopentanecarbonyl)piperidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624317
N-[[2-[(2R)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624328
N-[[6-(dimethylamino)-2-[1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110259598
N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-N,2-dimethylpropanamide
CID 110259530
N-[[2-[1-(diethylsulfamoyl)piperidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110259592
N-[[6-(dimethylamino)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624254
N-[[6-(dimethylamino)-2-[(2S)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide
CID 92624253
[2-(aminomethyl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119469689
N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 92638511
N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-2-[4-(dimethylamino)phenyl]-N-methylacetamide
CID 110092483
N-methyl-N-[[6-(methylamino)-2-[1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 110259551

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide (CID 92624323) is N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide is CC(=O)N(C)Cc1cc(N(C)C)nc([C@@H]2CCCCN2C(=O)c2oc3ccccc3c2C)n1.
What is the InChIKey of N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide?
The InChIKey is PRAULCLEGMVUNP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-19-10-6-7-12-21(19)33-23(16)25(32)30-13-9-8-11-20(30)24-26-18(15-29(5)17(2)31)14-22(27-24)28(3)4/h6-7,10,12,14,20H,8-9,11,13,15H2,1-5H3/t20-/m0/s1.
What are the key properties of N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide?
N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide has a molecular weight of 449.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-2-[(2S)-1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-2-yl]pyrimidin-4-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 92624323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).