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

C29H30F2N8O5S2 — CID 122625353

About 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

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 (PubChem CID 122625353) has the molecular formula C29H30F2N8O5S2 and a molecular weight of 672.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122625353
• Molecular Formula: C29H30F2N8O5S2
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.17
• IUPAC Name: 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
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C3(c4cccc([N+](=O)[O-])c4F)CC3)cc2F)nc1N1CCC(N)CC1
• InChI: InChI=1S/C29H30F2N8O5S2/c1-16-14-23(37-36-16)33-26-25(44-2)27(38-12-8-17(32)9-13-38)35-28(34-26)45-22-7-6-18(15-20(22)30)46(42,43)29(10-11-29)19-4-3-5-21(24(19)31)39(40)41/h3-7,14-15,17H,8-13,32H2,1-2H3,(H2,33,34,35,36,37)
• InChIKey: JZKSBWIBKPNAAA-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 182.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C3(c4cccc([N+](=O)[O-])c4F)CC3)cc2F)nc1N1CCC(N)CC1.

What is the InChIKey of 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?

The InChIKey is JZKSBWIBKPNAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O5S2/c1-16-14-23(37-36-16)33-26-25(44-2)27(38-12-8-17(32)9-13-38)35-28(34-26)45-22-7-6-18(15-20(22)30)46(42,43)29(10-11-29)19-4-3-5-21(24(19)31)39(40)41/h3-7,14-15,17H,8-13,32H2,1-2H3,(H2,33,34,35,36,37).

What are the key properties of 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?

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 has a molecular weight of 672.74 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122625353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).