2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate

C47H65ClN10O4S — CID 123730389

About 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate (PubChem CID 123730389) has the molecular formula C47H65ClN10O4S and a molecular weight of 901.62 g/mol. Its IUPAC name is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate
• PubChem CID: 123730389
• Molecular Formula: C47H65ClN10O4S
• Molecular Weight: 901.62 g/mol
• Exact Mass: 900.46
• IUPAC Name: 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNCCNC(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C47H65ClN10O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-43(59)50-27-25-49-26-28-51-47(61)62-34-33-57-29-31-58(32-30-57)42-35-41(53-38(3)54-42)55-46-52-36-40(63-46)45(60)56-44-37(2)22-21-23-39(44)48/h5-6,8-9,11-12,14-15,17-18,21-23,35-36,49H,4,7,10,13,16,19-20,24-34H2,1-3H3,(H,50,59)(H,51,61)(H,56,60)(H,52,53,54,55)
• InChIKey: ALOVCJIBYIOXCW-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 165.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.62
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

The IUPAC name of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate (CID 123730389) is 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate.

What is the SMILES notation for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

The canonical SMILES for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNCCNC(=O)OCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

The InChIKey is ALOVCJIBYIOXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65ClN10O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-43(59)50-27-25-49-26-28-51-47(61)62-34-33-57-29-31-58(32-30-57)42-35-41(53-38(3)54-42)55-46-52-36-40(63-46)45(60)56-44-37(2)22-21-23-39(44)48/h5-6,8-9,11-12,14-15,17-18,21-23,35-36,49H,4,7,10,13,16,19-20,24-34H2,1-3H3,(H,50,59)(H,51,61)(H,56,60)(H,52,53,54,55).

What are the key properties of 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate?

2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate has a molecular weight of 901.62 g/mol, XLogP of 8.67, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]ethyl]carbamate is sourced from PubChem (CID 123730389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).