N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide

C21H26FN5O3 — CID 92638474

IUPACN-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide
SMILESCNc1cc(CN(C)C(=O)COc2ccccc2F)nc([C@@H]2CCCN2C(C)=O)n1
InChIInChI=1S/C21H26FN5O3/c1-14(28)27-10-6-8-17(27)21-24-15(11-19(23-2)25-21)12-26(3)20(29)13-30-18-9-5-4-7-16(18)22/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3,(H,23,24,25)/t17-/m0/s1
InChIKeyQTQJBMJUSLIBMM-KRWDZBQOSA-N
MW415.47 g/mol
LogP2.38
Rot. Bonds7

About N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide

N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide (PubChem CID 92638474) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide
PubChem CID92638474
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC NameN-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide
SMILESCNc1cc(CN(C)C(=O)COc2ccccc2F)nc([C@@H]2CCCN2C(C)=O)n1
InChIInChI=1S/C21H26FN5O3/c1-14(28)27-10-6-8-17(27)21-24-15(11-19(23-2)25-21)12-26(3)20(29)13-30-18-9-5-4-7-16(18)22/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3,(H,23,24,25)/t17-/m0/s1
InChIKeyQTQJBMJUSLIBMM-KRWDZBQOSA-N
XLogP2.38
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methyl-2-phenoxyacetamide
CID 92638531
1-[2-[4-[(dimethylamino)methyl]-6-(methylamino)pyrimidin-2-yl]pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110092358
N-methyl-N-[[6-(methylamino)-2-[(2S)-1-(2-phenoxyacetyl)piperidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 92624243
2-(2-methoxyphenoxy)-1-[2-[4-(methylamino)-6-(methylaminomethyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110092362
N-methyl-N-[[6-(methylamino)-2-[1-(3-phenylpropanoyl)piperidin-2-yl]pyrimidin-4-yl]methyl]acetamide
CID 110259551
2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124965516
N-[[2-[1-(benzenesulfonyl)pyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-N-methylacetamide
CID 110092328
1-[(2R)-2-[6-(2-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95846664
1-[2-[6-(2-fluorophenoxy)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110271435
N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-2-[4-(dimethylamino)phenyl]-N-methylacetamide
CID 110092483
N-[[2-(1-acetylpyrrolidin-2-yl)-6-(dimethylamino)pyrimidin-4-yl]methyl]-N,2-dimethylpropanamide
CID 110259530
N-[[2-[(2R)-1-acetylpyrrolidin-2-yl]-6-(dimethylamino)pyrimidin-4-yl]methyl]-3-(1H-indol-3-yl)-N-methylpropanamide
CID 92638511

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide?
The IUPAC name of N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide (CID 92638474) is N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide?
The canonical SMILES for N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide is CNc1cc(CN(C)C(=O)COc2ccccc2F)nc([C@@H]2CCCN2C(C)=O)n1.
What is the InChIKey of N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide?
The InChIKey is QTQJBMJUSLIBMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-14(28)27-10-6-8-17(27)21-24-15(11-19(23-2)25-21)12-26(3)20(29)13-30-18-9-5-4-7-16(18)22/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3,(H,23,24,25)/t17-/m0/s1.
What are the key properties of N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide?
N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide has a molecular weight of 415.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-1-acetylpyrrolidin-2-yl]-6-(methylamino)pyrimidin-4-yl]methyl]-2-(2-fluorophenoxy)-N-methylacetamide is sourced from PubChem (CID 92638474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).