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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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).