N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H47N7O4S — CID 165136388

About N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165136388) has the molecular formula C44H47N7O4S and a molecular weight of 769.97 g/mol. Its IUPAC name is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165136388
• Molecular Formula: C44H47N7O4S
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.34
• IUPAC Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Nc1cc(SNC(=O)c2ccc(N3CCN(CC(O)(c4ccccc4)c4ccccc4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1
• InChI: InChI=1S/C44H47N7O4S/c45-39-27-37(12-14-40(39)47-28-31-16-23-54-24-17-31)56-49-43(52)38-13-11-35(26-41(38)55-36-25-32-15-18-46-42(32)48-29-36)51-21-19-50(20-22-51)30-44(53,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1-15,18,25-27,29,31,47,53H,16-17,19-24,28,30,45H2,(H,46,48)(H,49,52)
• InChIKey: XBEQNBXYBAXLKY-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 141.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165136388) is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Nc1cc(SNC(=O)c2ccc(N3CCN(CC(O)(c4ccccc4)c4ccccc4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1.

What is the InChIKey of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is XBEQNBXYBAXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N7O4S/c45-39-27-37(12-14-40(39)47-28-31-16-23-54-24-17-31)56-49-43(52)38-13-11-35(26-41(38)55-36-25-32-15-18-46-42(32)48-29-36)51-21-19-50(20-22-51)30-44(53,33-7-3-1-4-8-33)34-9-5-2-6-10-34/h1-15,18,25-27,29,31,47,53H,16-17,19-24,28,30,45H2,(H,46,48)(H,49,52).

What are the key properties of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 769.97 g/mol, XLogP of 7.27, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-(2-hydroxy-2,2-diphenylethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165136388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).