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

C27H28FN7O6S2 — CID 134363241

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

2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363241) has the molecular formula C27H28FN7O6S2 and a molecular weight of 629.70 g/mol. Its IUPAC name is 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 134363241
• Molecular Formula: C27H28FN7O6S2
• Molecular Weight: 629.70 g/mol
• Exact Mass: 629.15
• IUPAC Name: 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2)nc1N1CCOC[C@H]1C
• InChI: InChI=1S/C27H28FN7O6S2/c1-16-13-22(33-32-16)29-25-24(40-3)26(34-11-12-41-14-17(34)2)31-27(30-25)42-19-7-9-20(10-8-19)43(38,39)15-18-5-4-6-21(23(18)28)35(36)37/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,29,30,31,32,33)/t17-/m1/s1
• InChIKey: KXLDMBDTWWLYQX-QGZVFWFLSA-N
• XLogP: 4.66
• TPSA: 165.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.70
LogP ≤ 5	4.66
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 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363241) is 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

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

The canonical SMILES for 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2)nc1N1CCOC[C@H]1C.

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

The InChIKey is KXLDMBDTWWLYQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28FN7O6S2/c1-16-13-22(33-32-16)29-25-24(40-3)26(34-11-12-41-14-17(34)2)31-27(30-25)42-19-7-9-20(10-8-19)43(38,39)15-18-5-4-6-21(23(18)28)35(36)37/h4-10,13,17H,11-12,14-15H2,1-3H3,(H2,29,30,31,32,33)/t17-/m1/s1.

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

2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 629.70 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(3R)-3-methylmorpholin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).