N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen

C65H94F2N18O4 — CID 144936706

About N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen

N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen (PubChem CID 144936706) has the molecular formula C65H94F2N18O4 and a molecular weight of 1229.58 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen
• PubChem CID: 144936706
• Molecular Formula: C65H94F2N18O4
• Molecular Weight: 1229.58 g/mol
• Exact Mass: 1228.77
• IUPAC Name: N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen
• SMILES: CC.CC(F)(F)C(=O)N(CCN)Cc1ccc(-c2ccnc(N)n2)cn1.CN1CCN(CCOCC2CN3CCN2Cc2cccc(c2)Nc2nccc(n2)-c2ccc(nc2)N(C)CCCN(C)C(=O)C3)CC1.O=CCN1CCN(Cc2ccccc2)CC1.[H][H]
• InChI: InChI=1S/C35H50N10O2.C15H18F2N6O.C13H18N2O.C2H6.H2/c1-40-14-16-43(17-15-40)20-21-47-27-31-25-44-18-19-45(31)24-28-6-4-7-30(22-28)38-35-36-11-10-32(39-35)29-8-9-33(37-23-29)41(2)12-5-13-42(3)34(46)26-44;1-15(16,17)13(24)23(7-5-18)9-11-3-2-10(8-21-11)12-4-6-20-14(19)22-12;16-11-10-14-6-8-15(9-7-14)12-13-4-2-1-3-5-13;1-2;/h4,6-11,22-23,31H,5,12-21,24-27H2,1-3H3,(H,36,38,39);2-4,6,8H,5,7,9,18H2,1H3,(H2,19,20,22);1-5,11H,6-10,12H2;1-2H3;1H
• InChIKey: WYXYHVNEFKVQBU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 231.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen?

The IUPAC name of N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen (CID 144936706) is N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen.

What is the SMILES notation for N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen?

The canonical SMILES for N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen is CC.CC(F)(F)C(=O)N(CCN)Cc1ccc(-c2ccnc(N)n2)cn1.CN1CCN(CCOCC2CN3CCN2Cc2cccc(c2)Nc2nccc(n2)-c2ccc(nc2)N(C)CCCN(C)C(=O)C3)CC1.O=CCN1CCN(Cc2ccccc2)CC1.[H][H].

What is the InChIKey of N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen?

The InChIKey is WYXYHVNEFKVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N10O2.C15H18F2N6O.C13H18N2O.C2H6.H2/c1-40-14-16-43(17-15-40)20-21-47-27-31-25-44-18-19-45(31)24-28-6-4-7-30(22-28)38-35-36-11-10-32(39-35)29-8-9-33(37-23-29)41(2)12-5-13-42(3)34(46)26-44;1-15(16,17)13(24)23(7-5-18)9-11-3-2-10(8-21-11)12-4-6-20-14(19)22-12;16-11-10-14-6-8-15(9-7-14)12-13-4-2-1-3-5-13;1-2;/h4,6-11,22-23,31H,5,12-21,24-27H2,1-3H3,(H,36,38,39);2-4,6,8H,5,7,9,18H2,1H3,(H2,19,20,22);1-5,11H,6-10,12H2;1-2H3;1H.

What are the key properties of N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen?

N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen has a molecular weight of 1229.58 g/mol, XLogP of 5.67, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen is sourced from PubChem (CID 144936706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).