N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide

C27H26FN5O4S — CID 76722808

IUPACN-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCn1c(N2CCOC(c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C27H26FN5O4S/c1-32-26(34)15-24(22-11-12-29-16-23(22)28)30-27(32)33-13-14-37-25(17-33)20-7-9-21(10-8-20)31-38(35,36)18-19-5-3-2-4-6-19/h2-12,15-16,25,31H,13-14,17-18H2,1H3
InChIKeyBIQFJIODAHNJHV-UHFFFAOYSA-N
MW535.60 g/mol
LogP3.50
Rot. Bonds7

About N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide

N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide (PubChem CID 76722808) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide
PubChem CID76722808
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC NameN-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide
SMILESCn1c(N2CCOC(c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C27H26FN5O4S/c1-32-26(34)15-24(22-11-12-29-16-23(22)28)30-27(32)33-13-14-37-25(17-33)20-7-9-21(10-8-20)31-38(35,36)18-19-5-3-2-4-6-19/h2-12,15-16,25,31H,13-14,17-18H2,1H3
InChIKeyBIQFJIODAHNJHV-UHFFFAOYSA-N
XLogP3.50
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2S)-2-[4-(cyclopentylamino)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 11640943
2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 67282213
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one
CID 11692097
2-[(2S)-2-[4-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one;trihydrochloride
CID 127024620
6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methylpyrimidin-4-one
CID 87412074
2-[2-[4-[ethyl-[(2-hydroxyethylamino)methyl]amino]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 143207821
2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 66596644
6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(3-heptylpyrrolidin-1-yl)phenyl]morpholin-4-yl]-3-methylpyrimidin-4-one
CID 70822709
2-[(2S)-2-[4-[(3R)-3-(dimethylamino)butanimidoyl]phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 174526466
3-ethyl-6-(3-fluoro-4-pyridinyl)-2-[(2S)-2-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-one
CID 162557609
1-[4-[4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]-3-pyridin-3-ylthiourea
CID 76594500
N-[4-[(2S)-4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]cyclohepta-2,4,6-trien-1-yl]-N-methylacetamide
CID 143207811

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide (CID 76722808) is N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide is Cn1c(N2CCOC(c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide?
The InChIKey is BIQFJIODAHNJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-32-26(34)15-24(22-11-12-29-16-23(22)28)30-27(32)33-13-14-37-25(17-33)20-7-9-21(10-8-20)31-38(35,36)18-19-5-3-2-4-6-19/h2-12,15-16,25,31H,13-14,17-18H2,1H3.
What are the key properties of N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide?
N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide has a molecular weight of 535.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]morpholin-2-yl]phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 76722808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).