ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine

C31H40FN7OS — CID 164539061

About ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine

ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine (PubChem CID 164539061) has the molecular formula C31H40FN7OS and a molecular weight of 577.77 g/mol. Its IUPAC name is ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine.

Molecular Properties

• Compound Name: ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine
• PubChem CID: 164539061
• Molecular Formula: C31H40FN7OS
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.30
• IUPAC Name: ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine
• SMILES: CC.CC(SNc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F)c1cccc(N2CCC[C@@H](N)C2)c1
• InChI: InChI=1S/C29H34FN7OS.C2H6/c1-19(20-4-2-6-23(14-20)37-9-3-5-22(31)17-37)39-35-26-8-7-21(15-25(26)30)27-16-24-28(34-27)32-18-33-29(24)36-10-12-38-13-11-36;1-2/h2,4,6-8,14-16,18-19,22,35H,3,5,9-13,17,31H2,1H3,(H,32,33,34);1-2H3/t19?,22-;/m1./s1
• InChIKey: ZEFIKHSYDJZLIB-YBRRAQHRSA-N
• XLogP: 6.38
• TPSA: 95.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine?

The IUPAC name of ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine (CID 164539061) is ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine.

What is the SMILES notation for ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine?

The canonical SMILES for ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine is CC.CC(SNc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F)c1cccc(N2CCC[C@@H](N)C2)c1.

What is the InChIKey of ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine?

The InChIKey is ZEFIKHSYDJZLIB-YBRRAQHRSA-N. The full InChI is InChI=1S/C29H34FN7OS.C2H6/c1-19(20-4-2-6-23(14-20)37-9-3-5-22(31)17-37)39-35-26-8-7-21(15-25(26)30)27-16-24-28(34-27)32-18-33-29(24)36-10-12-38-13-11-36;1-2/h2,4,6-8,14-16,18-19,22,35H,3,5,9-13,17,31H2,1H3,(H,32,33,34);1-2H3/t19?,22-;/m1./s1.

What are the key properties of ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine?

ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine has a molecular weight of 577.77 g/mol, XLogP of 6.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3R)-1-[3-[1-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]sulfanylethyl]phenyl]piperidin-3-amine is sourced from PubChem (CID 164539061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).