2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C29H31F2N7O6S2 — CID 162294772

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

2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 162294772) has the molecular formula C29H31F2N7O6S2 and a molecular weight of 675.74 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 162294772
• Molecular Formula: C29H31F2N7O6S2
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.17
• IUPAC Name: 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(OC)C1
• InChI: InChI=1S/C29H31F2N7O6S2/c1-16-13-23(36-35-16)32-26-25(44-5)27(37-12-11-17(15-37)43-4)34-28(33-26)45-22-10-9-18(14-20(22)30)46(41,42)29(2,3)19-7-6-8-21(24(19)31)38(39)40/h6-10,13-14,17H,11-12,15H2,1-5H3,(H2,32,33,34,35,36)
• InChIKey: RBGHPEZCBJEXDE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 165.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	5.53
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-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 162294772) is 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

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

The canonical SMILES for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(OC)C1.

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

The InChIKey is RBGHPEZCBJEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O6S2/c1-16-13-23(36-35-16)32-26-25(44-5)27(37-12-11-17(15-37)43-4)34-28(33-26)45-22-10-9-18(14-20(22)30)46(41,42)29(2,3)19-7-6-8-21(24(19)31)38(39)40/h6-10,13-14,17H,11-12,15H2,1-5H3,(H2,32,33,34,35,36).

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

2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 675.74 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-(3-methoxypyrrolidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 162294772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).