2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

C20H23FN6O4S2 — CID 134363376

IUPAC2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1N1CCOCC1
InChIInChI=1S/C20H23FN6O4S2/c1-12-10-16(26-25-12)22-18-17(30-2)19(27-6-8-31-9-7-27)24-20(23-18)32-15-5-4-13(11-14(15)21)33(3,28)29/h4-5,10-11H,6-9H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyZFSAOCJWCXKLMH-UHFFFAOYSA-N
MW494.57 g/mol
LogP2.79
Rot. Bonds7

About 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 134363376) has the molecular formula C20H23FN6O4S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID134363376
Molecular FormulaC20H23FN6O4S2
Molecular Weight494.57 g/mol
Exact Mass494.12
IUPAC Name2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1N1CCOCC1
InChIInChI=1S/C20H23FN6O4S2/c1-12-10-16(26-25-12)22-18-17(30-2)19(27-6-8-31-9-7-27)24-20(23-18)32-15-5-4-13(11-14(15)21)33(3,28)29/h4-5,10-11H,6-9H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyZFSAOCJWCXKLMH-UHFFFAOYSA-N
XLogP2.79
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Centrinone
CID 91801159
Centrinone-B
CID 118704753
2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
CID 134363292
6-chloro-2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 178320500
2-[4-[(3-bromo-2-fluorophenyl)methylsulfonyl]-2-fluorophenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
CID 122625311
N-[4-[4-(4-fluoro-3,6-dihydro-2H-pyridin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625325
N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
CID 122625333
[(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol
CID 122625351
3-[[4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-3-fluorophenyl]sulfonylmethyl]-2-fluorobenzonitrile
CID 122625365
3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]sulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 122625367
2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122625371
2-fluoro-3-[[3-fluoro-4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperidin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]benzonitrile
CID 122625374

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 134363376) is 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2F)nc1N1CCOCC1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is ZFSAOCJWCXKLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4S2/c1-12-10-16(26-25-12)22-18-17(30-2)19(27-6-8-31-9-7-27)24-20(23-18)32-15-5-4-13(11-14(15)21)33(3,28)29/h4-5,10-11H,6-9H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 494.57 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 134363376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).