N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C44H51ClN8O4S — CID 178112905

About N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 178112905) has the molecular formula C44H51ClN8O4S and a molecular weight of 823.46 g/mol. Its IUPAC name is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-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-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 178112905
• Molecular Formula: C44H51ClN8O4S
• Molecular Weight: 823.46 g/mol
• Exact Mass: 822.34
• IUPAC Name: N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: Nc1cc(SNC(=O)c2ccc(N3CCC(CNC(c4cncc(Cl)c4)C4(C=O)CCCC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1
• InChI: InChI=1S/C44H51ClN8O4S/c45-33-19-32(25-47-26-33)41(44(28-54)12-1-2-13-44)50-24-29-8-15-53(16-9-29)34-3-5-37(40(21-34)57-35-20-31-7-14-48-42(31)51-27-35)43(55)52-58-36-4-6-39(38(46)22-36)49-23-30-10-17-56-18-11-30/h3-7,14,19-22,25-30,41,49-50H,1-2,8-13,15-18,23-24,46H2,(H,48,51)(H,52,55)
• InChIKey: TVIUAFOFPKEEEN-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 159.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.46
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-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-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 178112905) is N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-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-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-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-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is Nc1cc(SNC(=O)c2ccc(N3CCC(CNC(c4cncc(Cl)c4)C4(C=O)CCCC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCOCC1.

What is the InChIKey of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is TVIUAFOFPKEEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClN8O4S/c45-33-19-32(25-47-26-33)41(44(28-54)12-1-2-13-44)50-24-29-8-15-53(16-9-29)34-3-5-37(40(21-34)57-35-20-31-7-14-48-42(31)51-27-35)43(55)52-58-36-4-6-39(38(46)22-36)49-23-30-10-17-56-18-11-30/h3-7,14,19-22,25-30,41,49-50H,1-2,8-13,15-18,23-24,46H2,(H,48,51)(H,52,55).

What are the key properties of N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 823.46 g/mol, XLogP of 8.57, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]sulfanyl-4-[4-[[[(5-chloro-3-pyridinyl)-(1-formylcyclopentyl)methyl]amino]methyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 178112905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).