[4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone

C54H56Cl2F2N12O4 — CID 123733273

IUPAC[4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)COc4cc(C#Cc5c(CC)ncnc5-c5cc(F)c(C(O)N6CCN(CC(C)O)CC6)c(Cl)c5)cnc4N)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C54H56Cl2F2N12O4/c1-5-44-38(10-7-34-9-12-47(59)61-26-34)50(65-30-63-44)36-22-41(56)49(43(58)24-36)54(73)70-19-17-68(18-20-70)32(3)29-74-46-21-35(27-62-52(46)60)8-11-39-45(6-2)64-31-66-51(39)37-23-40(55)48(42(57)25-37)53(72)69-15-13-67(14-16-69)28-33(4)71/h9,12,21-27,30-33,53,71-72H,5-6,13-20,28-29H2,1-4H3,(H2,59,61)(H2,60,62)
InChIKeySXQRMDGVVOQZIV-UHFFFAOYSA-N
MW1046.02 g/mol
LogP6.28
Rot. Bonds13

About [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone

[4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone (PubChem CID 123733273) has the molecular formula C54H56Cl2F2N12O4 and a molecular weight of 1046.02 g/mol. Its IUPAC name is [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone.

Molecular Properties

Compound Name[4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone
PubChem CID123733273
Molecular FormulaC54H56Cl2F2N12O4
Molecular Weight1046.02 g/mol
Exact Mass1044.39
IUPAC Name[4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)COc4cc(C#Cc5c(CC)ncnc5-c5cc(F)c(C(O)N6CCN(CC(C)O)CC6)c(Cl)c5)cnc4N)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C54H56Cl2F2N12O4/c1-5-44-38(10-7-34-9-12-47(59)61-26-34)50(65-30-63-44)36-22-41(56)49(43(58)24-36)54(73)70-19-17-68(18-20-70)32(3)29-74-46-21-35(27-62-52(46)60)8-11-39-45(6-2)64-31-66-51(39)37-23-40(55)48(42(57)25-37)53(72)69-15-13-67(14-16-69)28-33(4)71/h9,12,21-27,30-33,53,71-72H,5-6,13-20,28-29H2,1-4H3,(H2,59,61)(H2,60,62)
InChIKeySXQRMDGVVOQZIV-UHFFFAOYSA-N
XLogP6.28
TPSA209.10 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.02
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone?
The IUPAC name of [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone (CID 123733273) is [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone.
What is the SMILES notation for [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone?
The canonical SMILES for [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C(C)COc4cc(C#Cc5c(CC)ncnc5-c5cc(F)c(C(O)N6CCN(CC(C)O)CC6)c(Cl)c5)cnc4N)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone?
The InChIKey is SXQRMDGVVOQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56Cl2F2N12O4/c1-5-44-38(10-7-34-9-12-47(59)61-26-34)50(65-30-63-44)36-22-41(56)49(43(58)24-36)54(73)70-19-17-68(18-20-70)32(3)29-74-46-21-35(27-62-52(46)60)8-11-39-45(6-2)64-31-66-51(39)37-23-40(55)48(42(57)25-37)53(72)69-15-13-67(14-16-69)28-33(4)71/h9,12,21-27,30-33,53,71-72H,5-6,13-20,28-29H2,1-4H3,(H2,59,61)(H2,60,62).
What are the key properties of [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone?
[4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone has a molecular weight of 1046.02 g/mol, XLogP of 6.28, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[2-amino-5-[2-[4-[3-chloro-5-fluoro-4-[hydroxy-[4-(2-hydroxypropyl)piperazin-1-yl]methyl]phenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]oxy]propan-2-yl]piperazin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]methanone is sourced from PubChem (CID 123733273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).