N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide

C33H43N7O3 — CID 89124436

About N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide

N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 89124436) has the molecular formula C33H43N7O3 and a molecular weight of 585.75 g/mol. Its IUPAC name is N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 89124436
• Molecular Formula: C33H43N7O3
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.34
• IUPAC Name: N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide
• SMILES: C=C(Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=C)Nc2ccncc2)cn1)OC(C)(C)C
• InChI: InChI=1S/C33H43N7O3/c1-25(36-28-13-15-34-16-14-28)40(18-8-17-39-19-21-42-22-20-39)24-27-11-12-31(35-23-27)32(41)38-30-10-7-6-9-29(30)37-26(2)43-33(3,4)5/h6-7,9-16,23,37H,1-2,8,17-22,24H2,3-5H3,(H,34,36)(H,38,41)
• InChIKey: YRVUWRZDJDRJGW-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide (CID 89124436) is N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide is C=C(Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=C)Nc2ccncc2)cn1)OC(C)(C)C.

What is the InChIKey of N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

The InChIKey is YRVUWRZDJDRJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O3/c1-25(36-28-13-15-34-16-14-28)40(18-8-17-39-19-21-42-22-20-39)24-27-11-12-31(35-23-27)32(41)38-30-10-7-6-9-29(30)37-26(2)43-33(3,4)5/h6-7,9-16,23,37H,1-2,8,17-22,24H2,3-5H3,(H,34,36)(H,38,41).

What are the key properties of N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide?

N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 585.75 g/mol, XLogP of 5.53, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 89124436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).