[2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium

C44H66ClN10O8+ — CID 178127468

About [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium

[2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium (PubChem CID 178127468) has the molecular formula C44H66ClN10O8+ and a molecular weight of 898.53 g/mol. Its IUPAC name is [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium.

Molecular Properties

• Compound Name: [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium
• PubChem CID: 178127468
• Molecular Formula: C44H66ClN10O8+
• Molecular Weight: 898.53 g/mol
• Exact Mass: 897.47
• IUPAC Name: [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)NCCOCCOCCC(=O)NCCOCCOCCCCCCCl)CC3)cc2)nc1[NH2+]c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C44H65ClN10O8/c1-4-18-47-41(57)36-33-49-42(53-40(36)52-38-11-9-10-37(51-38)44(2,3)59)50-34-12-14-35(15-13-34)54-21-23-55(24-22-54)43(58)48-20-28-63-32-30-61-26-16-39(56)46-19-27-62-31-29-60-25-8-6-5-7-17-45/h4,9-15,33,59H,1,5-8,16-32H2,2-3H3,(H,46,56)(H,47,57)(H,48,58)(H2,49,50,51,52,53)/p+1
• InChIKey: LAGAIMDWTIAWBO-UHFFFAOYSA-O
• XLogP: 3.49
• TPSA: 218.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium?

The IUPAC name of [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium (CID 178127468) is [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium.

What is the SMILES notation for [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium?

The canonical SMILES for [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium is C=CCNC(=O)c1cnc(Nc2ccc(N3CCN(C(=O)NCCOCCOCCC(=O)NCCOCCOCCCCCCCl)CC3)cc2)nc1[NH2+]c1cccc(C(C)(C)O)n1.

What is the InChIKey of [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium?

The InChIKey is LAGAIMDWTIAWBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H65ClN10O8/c1-4-18-47-41(57)36-33-49-42(53-40(36)52-38-11-9-10-37(51-38)44(2,3)59)50-34-12-14-35(15-13-34)54-21-23-55(24-22-54)43(58)48-20-28-63-32-30-61-26-16-39(56)46-19-27-62-31-29-60-25-8-6-5-7-17-45/h4,9-15,33,59H,1,5-8,16-32H2,2-3H3,(H,46,56)(H,47,57)(H,48,58)(H2,49,50,51,52,53)/p+1.

What are the key properties of [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium?

[2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium has a molecular weight of 898.53 g/mol, XLogP of 3.49, 30 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[2-[2-[3-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]piperazin-1-yl]anilino]-5-(prop-2-enylcarbamoyl)pyrimidin-4-yl]-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 178127468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).