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

C27H29N7O6S2 — CID 134363294

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

5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (PubChem CID 134363294) has the molecular formula C27H29N7O6S2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
• PubChem CID: 134363294
• Molecular Formula: C27H29N7O6S2
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.16
• IUPAC Name: 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc1N1CCO[C@H](C)C1
• InChI: InChI=1S/C27H29N7O6S2/c1-17-13-23(32-31-17)28-25-24(39-3)26(33-11-12-40-18(2)15-33)30-27(29-25)41-21-7-9-22(10-8-21)42(37,38)16-19-5-4-6-20(14-19)34(35)36/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H2,28,29,30,31,32)/t18-/m1/s1
• InChIKey: HSEQEVAILFEYBJ-GOSISDBHSA-N
• XLogP: 4.52
• TPSA: 165.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?

The IUPAC name of 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine (CID 134363294) is 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine.

What is the SMILES notation for 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?

The canonical SMILES for 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)nc1N1CCO[C@H](C)C1.

What is the InChIKey of 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?

The InChIKey is HSEQEVAILFEYBJ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N7O6S2/c1-17-13-23(32-31-17)28-25-24(39-3)26(33-11-12-40-18(2)15-33)30-27(29-25)41-21-7-9-22(10-8-21)42(37,38)16-19-5-4-6-20(14-19)34(35)36/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H2,28,29,30,31,32)/t18-/m1/s1.

What are the key properties of 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine?

5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine has a molecular weight of 611.71 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-6-[(2R)-2-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-[(3-nitrophenyl)methylsulfonyl]phenyl]sulfanylpyrimidin-4-amine is sourced from PubChem (CID 134363294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).