6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine

C28H31N7O6S2 — CID 134363303

IUPAC6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCC[C@@H]1COCCN1c1nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C28H31N7O6S2/c1-4-20-16-41-13-12-34(20)27-25(40-3)26(29-24-14-18(2)32-33-24)30-28(31-27)42-22-8-10-23(11-9-22)43(38,39)17-19-6-5-7-21(15-19)35(36)37/h5-11,14-15,20H,4,12-13,16-17H2,1-3H3,(H2,29,30,31,32,33)/t20-/m1/s1
InChIKeyQVHCGBZYIRBTFL-HXUWFJFHSA-N
MW625.73 g/mol
LogP4.91
Rot. Bonds11

About 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine

6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (PubChem CID 134363303) has the molecular formula C28H31N7O6S2 and a molecular weight of 625.73 g/mol. Its IUPAC name is 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
PubChem CID134363303
Molecular FormulaC28H31N7O6S2
Molecular Weight625.73 g/mol
Exact Mass625.18
IUPAC Name6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
SMILESCC[C@@H]1COCCN1c1nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc(Nc2cc(C)[nH]n2)c1OC
InChIInChI=1S/C28H31N7O6S2/c1-4-20-16-41-13-12-34(20)27-25(40-3)26(29-24-14-18(2)32-33-24)30-28(31-27)42-22-8-10-23(11-9-22)43(38,39)17-19-6-5-7-21(15-19)35(36)37/h5-11,14-15,20H,4,12-13,16-17H2,1-3H3,(H2,29,30,31,32,33)/t20-/m1/s1
InChIKeyQVHCGBZYIRBTFL-HXUWFJFHSA-N
XLogP4.91
TPSA165.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
2-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 134363376
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
6-[4-(aminomethyl)piperidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 122625324
2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperazin-1-ylpyrimidin-4-amine
CID 122625343
[(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
6-(4-aminopiperidin-1-yl)-2-[2-fluoro-4-[1-(2-fluoro-3-nitrophenyl)cyclopropyl]sulfonylphenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 122625353
2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)ethyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
CID 122625356
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

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The IUPAC name of 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (CID 134363303) is 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is CC[C@@H]1COCCN1c1nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc(Nc2cc(C)[nH]n2)c1OC.
What is the InChIKey of 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
The InChIKey is QVHCGBZYIRBTFL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H31N7O6S2/c1-4-20-16-41-13-12-34(20)27-25(40-3)26(29-24-14-18(2)32-33-24)30-28(31-27)42-22-8-10-23(11-9-22)43(38,39)17-19-6-5-7-21(15-19)35(36)37/h5-11,14-15,20H,4,12-13,16-17H2,1-3H3,(H2,29,30,31,32,33)/t20-/m1/s1.
What are the key properties of 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?
6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine has a molecular weight of 625.73 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-ethylmorpholin-4-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 134363303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).