4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine

C27H23F2N6O4S- — CID 174239736

About 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine

4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine (PubChem CID 174239736) has the molecular formula C27H23F2N6O4S- and a molecular weight of 565.58 g/mol. Its IUPAC name is 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine.

Molecular Properties

• Compound Name: 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine
• PubChem CID: 174239736
• Molecular Formula: C27H23F2N6O4S-
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.15
• IUPAC Name: 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine
• SMILES: O=C1CC[C@H](Nc2nccc(-c3cccnc3Oc3ccc([C@@H](NS(=O)[O-])c4ccccc4)c(F)c3F)n2)CN1
• InChI: InChI=1S/C27H24F2N6O4S/c28-23-19(25(35-40(37)38)16-5-2-1-3-6-16)9-10-21(24(23)29)39-26-18(7-4-13-30-26)20-12-14-31-27(34-20)33-17-8-11-22(36)32-15-17/h1-7,9-10,12-14,17,25,35H,8,11,15H2,(H,32,36)(H,37,38)(H,31,33,34)/p-1/t17-,25-/m0/s1
• InChIKey: LKTIBWLENKRALT-GKVSMKOHSA-M
• XLogP: 3.77
• TPSA: 141.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine?

The IUPAC name of 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine (CID 174239736) is 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine.

What is the SMILES notation for 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine?

The canonical SMILES for 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine is O=C1CC[C@H](Nc2nccc(-c3cccnc3Oc3ccc([C@@H](NS(=O)[O-])c4ccccc4)c(F)c3F)n2)CN1.

What is the InChIKey of 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine?

The InChIKey is LKTIBWLENKRALT-GKVSMKOHSA-M. The full InChI is InChI=1S/C27H24F2N6O4S/c28-23-19(25(35-40(37)38)16-5-2-1-3-6-16)9-10-21(24(23)29)39-26-18(7-4-13-30-26)20-12-14-31-27(34-20)33-17-8-11-22(36)32-15-17/h1-7,9-10,12-14,17,25,35H,8,11,15H2,(H,32,36)(H,37,38)(H,31,33,34)/p-1/t17-,25-/m0/s1.

What are the key properties of 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine?

4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine has a molecular weight of 565.58 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2,3-difluoro-4-[(S)-phenyl-(sulfinatoamino)methyl]phenoxy]-3-pyridinyl]-2-[[(3S)-6-oxopiperidin-3-yl]amino]pyrimidine is sourced from PubChem (CID 174239736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).