4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid

C29H33F2N7O3S — CID 144973025

About 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid

4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid (PubChem CID 144973025) has the molecular formula C29H33F2N7O3S and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid.

Molecular Properties

• Compound Name: 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid
• PubChem CID: 144973025
• Molecular Formula: C29H33F2N7O3S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid
• SMILES: Nc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCN(S(=O)O)CC1
• InChI: InChI=1S/C29H33F2N7O3S/c30-27(31)17-36-11-13-37(14-12-36)21-4-1-19(2-5-21)25-16-23-28(33-18-34-29(23)35-25)20-3-6-26(24(32)15-20)41-22-7-9-38(10-8-22)42(39)40/h1-6,15-16,18,22,27H,7-14,17,32H2,(H,39,40)(H,33,34,35)
• InChIKey: ZWYHFHMSJHKOSV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 123.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid?

The IUPAC name of 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid (CID 144973025) is 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid.

What is the SMILES notation for 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid?

The canonical SMILES for 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid is Nc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCN(S(=O)O)CC1.

What is the InChIKey of 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid?

The InChIKey is ZWYHFHMSJHKOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c30-27(31)17-36-11-13-37(14-12-36)21-4-1-19(2-5-21)25-16-23-28(33-18-34-29(23)35-25)20-3-6-26(24(32)15-20)41-22-7-9-38(10-8-22)42(39)40/h1-6,15-16,18,22,27H,7-14,17,32H2,(H,39,40)(H,33,34,35).

What are the key properties of 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid?

4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid has a molecular weight of 597.69 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-4-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenoxy]piperidine-1-sulfinic acid is sourced from PubChem (CID 144973025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).