N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide

C22H28FN5O3 — CID 110088837

IUPACN-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide
SMILESCNc1cc(C2CC(=O)N(c3ccc(F)cc3)C2)nc(CN(C)C(=O)C(C)(C)OC)n1
InChIInChI=1S/C22H28FN5O3/c1-22(2,31-5)21(30)27(4)13-19-25-17(11-18(24-3)26-19)14-10-20(29)28(12-14)16-8-6-15(23)7-9-16/h6-9,11,14H,10,12-13H2,1-5H3,(H,24,25,26)
InChIKeyBZLYUIPQIFHUON-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.56
Rot. Bonds7

About N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide

N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide (PubChem CID 110088837) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide
PubChem CID110088837
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC NameN-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide
SMILESCNc1cc(C2CC(=O)N(c3ccc(F)cc3)C2)nc(CN(C)C(=O)C(C)(C)OC)n1
InChIInChI=1S/C22H28FN5O3/c1-22(2,31-5)21(30)27(4)13-19-25-17(11-18(24-3)26-19)14-10-20(29)28(12-14)16-8-6-15(23)7-9-16/h6-9,11,14H,10,12-13H2,1-5H3,(H,24,25,26)
InChIKeyBZLYUIPQIFHUON-UHFFFAOYSA-N
XLogP2.56
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 92621056
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylcyclohexanecarboxamide
CID 110088824
1-(4-fluorophenyl)-4-[2-[[(4-fluorophenyl)methyl-methylamino]methyl]-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-one
CID 110088842
1-(4-fluorophenyl)-4-[6-(methylamino)-2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]pyrimidin-4-yl]pyrrolidin-2-one
CID 110250831
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-2-hydroxy-N-methylacetamide
CID 110250786
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
CID 110088818
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzamide
CID 110250823
4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 110250887
(4S)-4-[2-(1-acetylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619299
(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619191
N-[[4-(1-benzyl-5-oxopyrrolidin-3-yl)-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 110244104
N-[[4-[(3R)-1-benzyl-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N,3,3-trimethylbutanamide
CID 92621007

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide?
The IUPAC name of N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide (CID 110088837) is N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide is CNc1cc(C2CC(=O)N(c3ccc(F)cc3)C2)nc(CN(C)C(=O)C(C)(C)OC)n1.
What is the InChIKey of N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide?
The InChIKey is BZLYUIPQIFHUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-22(2,31-5)21(30)27(4)13-19-25-17(11-18(24-3)26-19)14-10-20(29)28(12-14)16-8-6-15(23)7-9-16/h6-9,11,14H,10,12-13H2,1-5H3,(H,24,25,26).
What are the key properties of N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide?
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide has a molecular weight of 429.50 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 110088837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).