9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

C26H30F2N6O3 — CID 118709589

IUPAC9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIInChI=1S/C26H30F2N6O3/c1-17(29-21-13-19(27)12-20(28)14-21)22-11-18(26(36)33-5-3-31(2)4-6-33)16-34-24(35)15-23(30-25(22)34)32-7-9-37-10-8-32/h11-17,29H,3-10H2,1-2H3/t17-/m1/s1
InChIKeyQUQGHJRAQKUBFC-QGZVFWFLSA-N
MW512.56 g/mol
LogP2.37
Rot. Bonds5

About 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one

9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 118709589) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID118709589
Molecular FormulaC26H30F2N6O3
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIInChI=1S/C26H30F2N6O3/c1-17(29-21-13-19(27)12-20(28)14-21)22-11-18(26(36)33-5-3-31(2)4-6-33)16-34-24(35)15-23(30-25(22)34)32-7-9-37-10-8-32/h11-17,29H,3-10H2,1-2H3/t17-/m1/s1
InChIKeyQUQGHJRAQKUBFC-QGZVFWFLSA-N
XLogP2.37
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 164600831
ethyl 9-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 164600886
9-[1-(3,4-difluoroanilino)ethyl]-7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 174237324
methyl 9-[1-(3,4-difluoroanilino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 164600713
9-[1-(3,4-difluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709582
[8-[1-(3,5-difluoroanilino)ethyl]-2-morpholin-4-ylquinoxalin-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 129030423
9-[(1S)-1-anilinoethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 51601994
9-(1-anilinoethyl)-N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709081
7-methyl-9-[1-(3-methylanilino)ethyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 66839834
8-[1-(3,5-difluoroanilino)ethyl]-6-(morpholine-4-carbonyl)-2-morpholin-4-ylchromen-4-one
CID 58235053
9-[1-(4,6-difluoro-2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 164600826
N-[2-(dimethylamino)ethyl]-2-morpholin-4-yl-4-oxo-9-[1-[3-(trifluoromethyl)anilino]ethyl]pyrido[1,2-a]pyrimidine-7-carboxamide
CID 118709717

Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one (CID 118709589) is 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cn2c(=O)cc(N3CCOCC3)nc12.
What is the InChIKey of 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QUQGHJRAQKUBFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-17(29-21-13-19(27)12-20(28)14-21)22-11-18(26(36)33-5-3-31(2)4-6-33)16-34-24(35)15-23(30-25(22)34)32-7-9-37-10-8-32/h11-17,29H,3-10H2,1-2H3/t17-/m1/s1.
What are the key properties of 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one?
9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 512.56 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-(3,5-difluoroanilino)ethyl]-7-(4-methylpiperazine-1-carbonyl)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118709589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).