N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide

C19H25F2N5O4S2 — CID 70662716

IUPACN-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide
SMILESCc1ccc(CSc2nc(NC(C)CO)cc(NS(=O)(=O)N3CCOCC3)n2)c(F)c1F
InChIInChI=1S/C19H25F2N5O4S2/c1-12-3-4-14(18(21)17(12)20)11-31-19-23-15(22-13(2)10-27)9-16(24-19)25-32(28,29)26-5-7-30-8-6-26/h3-4,9,13,27H,5-8,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyGEEJTBIBYWBLAO-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.14
Rot. Bonds9

About N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide

N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide (PubChem CID 70662716) has the molecular formula C19H25F2N5O4S2 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide
PubChem CID70662716
Molecular FormulaC19H25F2N5O4S2
Molecular Weight489.57 g/mol
Exact Mass489.13
IUPAC NameN-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide
SMILESCc1ccc(CSc2nc(NC(C)CO)cc(NS(=O)(=O)N3CCOCC3)n2)c(F)c1F
InChIInChI=1S/C19H25F2N5O4S2/c1-12-3-4-14(18(21)17(12)20)11-31-19-23-15(22-13(2)10-27)9-16(24-19)25-32(28,29)26-5-7-30-8-6-26/h3-4,9,13,27H,5-8,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyGEEJTBIBYWBLAO-UHFFFAOYSA-N
XLogP2.14
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxypyrimidin-4-yl]morpholine-4-sulfonamide
CID 59558763
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R)-1-hydroxypropan-2-yl]oxypyrimidin-4-yl]-4-ethylpiperazine-1-sulfonamide
CID 59558846
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3-morpholin-4-ylazetidine-1-sulfonamide
CID 59558807
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-[(2R,3S)-3-hydroxybutan-2-yl]oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 142687589
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(1,3-dihydroxy-2-methylpropan-2-yl)oxypyrimidin-4-yl]azetidine-1-sulfonamide
CID 11677275
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-hydroxypiperidine-1-sulfonamide
CID 59558845
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(3-morpholin-4-yl-1H-pyrazol-5-yl)methyl]piperazine-1-sulfonamide
CID 67051472
2-[[4-[2-methyl-5-[(E)-prop-1-enyl]phenyl]-6-morpholin-4-yl-2-pyridinyl]amino]propan-1-ol
CID 177153114
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-sulfonamide
CID 59558755
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-(1-hydroxypropan-2-yloxy)pyrimidin-4-yl]cyclopropanesulfonamide
CID 73002310
N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162468128
N-[6-[(2R,3R)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide
CID 71209601

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide (CID 70662716) is N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide is Cc1ccc(CSc2nc(NC(C)CO)cc(NS(=O)(=O)N3CCOCC3)n2)c(F)c1F.
What is the InChIKey of N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide?
The InChIKey is GEEJTBIBYWBLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O4S2/c1-12-3-4-14(18(21)17(12)20)11-31-19-23-15(22-13(2)10-27)9-16(24-19)25-32(28,29)26-5-7-30-8-6-26/h3-4,9,13,27H,5-8,10-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide?
N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide has a molecular weight of 489.57 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluoro-4-methylphenyl)methylsulfanyl]-6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]morpholine-4-sulfonamide is sourced from PubChem (CID 70662716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).