[4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C86H80N18O5 — CID 123184137

IUPAC[4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4cccc(Nc5ccc(C#Cc6c(C)ncnc6-c6ccc(C(=O)N7CCN(c8ccc(-c9cc(C#Cc%10c(C)ncnc%10-c%10ccc(C(=O)N%11CCN(CCO)CC%11)cc%10)cnc9N)cc8)CC7)cc6)cn5)c4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C86H80N18O5/c1-5-76-73(29-10-59-12-31-78(87)89-50-59)82(97-56-94-76)68-24-30-74(77(49-68)109-4)86(108)104-39-35-100(36-40-104)53-62-7-6-8-69(47-62)98-79-32-13-60(51-90-79)9-27-71-57(2)92-54-95-80(71)64-16-20-67(21-17-64)85(107)103-43-41-101(42-44-103)70-25-22-63(23-26-70)75-48-61(52-91-83(75)88)11-28-72-58(3)93-55-96-81(72)65-14-18-66(19-15-65)84(106)102-37-33-99(34-38-102)45-46-105/h6-8,12-26,30-32,47-52,54-56,105H,5,33-46,53H2,1-4H3,(H2,87,89)(H2,88,91)(H,90,98)
InChIKeyQQXOTZDEMLMUAD-UHFFFAOYSA-N
MW1445.71 g/mol
LogP9.88
Rot. Bonds16

About [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 123184137) has the molecular formula C86H80N18O5 and a molecular weight of 1445.71 g/mol. Its IUPAC name is [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID123184137
Molecular FormulaC86H80N18O5
Molecular Weight1445.71 g/mol
Exact Mass1444.66
IUPAC Name[4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4cccc(Nc5ccc(C#Cc6c(C)ncnc6-c6ccc(C(=O)N7CCN(c8ccc(-c9cc(C#Cc%10c(C)ncnc%10-c%10ccc(C(=O)N%11CCN(CCO)CC%11)cc%10)cnc9N)cc8)CC7)cc6)cn5)c4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C86H80N18O5/c1-5-76-73(29-10-59-12-31-78(87)89-50-59)82(97-56-94-76)68-24-30-74(77(49-68)109-4)86(108)104-39-35-100(36-40-104)53-62-7-6-8-69(47-62)98-79-32-13-60(51-90-79)9-27-71-57(2)92-54-95-80(71)64-16-20-67(21-17-64)85(107)103-43-41-101(42-44-103)70-25-22-63(23-26-70)75-48-61(52-91-83(75)88)11-28-72-58(3)93-55-96-81(72)65-14-18-66(19-15-65)84(106)102-37-33-99(34-38-102)45-46-105/h6-8,12-26,30-32,47-52,54-56,105H,5,33-46,53H2,1-4H3,(H2,87,89)(H2,88,91)(H,90,98)
InChIKeyQQXOTZDEMLMUAD-UHFFFAOYSA-N
XLogP9.88
TPSA280.19 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.71
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 123184137) is [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(Cc4cccc(Nc5ccc(C#Cc6c(C)ncnc6-c6ccc(C(=O)N7CCN(c8ccc(-c9cc(C#Cc%10c(C)ncnc%10-c%10ccc(C(=O)N%11CCN(CCO)CC%11)cc%10)cnc9N)cc8)CC7)cc6)cn5)c4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is QQXOTZDEMLMUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80N18O5/c1-5-76-73(29-10-59-12-31-78(87)89-50-59)82(97-56-94-76)68-24-30-74(77(49-68)109-4)86(108)104-39-35-100(36-40-104)53-62-7-6-8-69(47-62)98-79-32-13-60(51-90-79)9-27-71-57(2)92-54-95-80(71)64-16-20-67(21-17-64)85(107)103-43-41-101(42-44-103)70-25-22-63(23-26-70)75-48-61(52-91-83(75)88)11-28-72-58(3)93-55-96-81(72)65-14-18-66(19-15-65)84(106)102-37-33-99(34-38-102)45-46-105/h6-8,12-26,30-32,47-52,54-56,105H,5,33-46,53H2,1-4H3,(H2,87,89)(H2,88,91)(H,90,98).
What are the key properties of [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 1445.71 g/mol, XLogP of 9.88, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-[6-amino-5-[4-[4-[4-[5-[2-[6-[3-[[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-1-yl]methyl]anilino]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]benzoyl]piperazin-1-yl]phenyl]-3-pyridinyl]ethynyl]-6-methylpyrimidin-4-yl]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 123184137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).