N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide

C40H55ClN8O8 — CID 126549356

About N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide

N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 126549356) has the molecular formula C40H55ClN8O8 and a molecular weight of 811.38 g/mol. Its IUPAC name is N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

• Compound Name: N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide
• PubChem CID: 126549356
• Molecular Formula: C40H55ClN8O8
• Molecular Weight: 811.38 g/mol
• Exact Mass: 810.38
• IUPAC Name: N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC)cc2OC)ncc1Cl
• InChI: InChI=1S/C40H55ClN8O8/c1-4-6-14-36(51)42-19-10-21-55-23-25-57-26-24-56-22-11-20-43-37(52)15-9-16-38(53)45-29-17-18-33(34(27-29)54-3)48-40-44-28-30(41)39(49-40)47-32-13-8-7-12-31(32)46-35(50)5-2/h5,7-8,12-13,17-18,27-28H,2,4,6,9-11,14-16,19-26H2,1,3H3,(H,42,51)(H,43,52)(H,45,53)(H,46,50)(H2,44,47,48,49)
• InChIKey: UGAXLJMVXXWTRL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 203.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.38
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The IUPAC name of N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide (CID 126549356) is N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide.

What is the SMILES notation for N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The canonical SMILES for N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC)cc2OC)ncc1Cl.

What is the InChIKey of N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

The InChIKey is UGAXLJMVXXWTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55ClN8O8/c1-4-6-14-36(51)42-19-10-21-55-23-25-57-26-24-56-22-11-20-43-37(52)15-9-16-38(53)45-29-17-18-33(34(27-29)54-3)48-40-44-28-30(41)39(49-40)47-32-13-8-7-12-31(32)46-35(50)5-2/h5,7-8,12-13,17-18,27-28H,2,4,6,9-11,14-16,19-26H2,1,3H3,(H,42,51)(H,43,52)(H,45,53)(H,46,50)(H2,44,47,48,49).

What are the key properties of N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide?

N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 811.38 g/mol, XLogP of 6.11, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[3-[2-[2-[3-(pentanoylamino)propoxy]ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 126549356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).