6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine

C50H53ClN14O2 — CID 139471833

IUPAC6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(Nc3cc(-n4ccnc4Nc4c(C)cc(COCCOc5ccc(Nc6cc(-n7ccnc7Nc7c(C)cccc7Cl)ncn6)cc5)cc4C)ncn3)cc2)CC1
InChIInChI=1S/C50H53ClN14O2/c1-5-62-21-23-63(24-22-62)40-13-9-38(10-14-40)58-43-29-45(56-32-54-43)64-19-17-52-49(64)60-47-35(3)27-37(28-36(47)4)31-66-25-26-67-41-15-11-39(12-16-41)59-44-30-46(57-33-55-44)65-20-18-53-50(65)61-48-34(2)7-6-8-42(48)51/h6-20,27-30,32-33H,5,21-26,31H2,1-4H3,(H,52,60)(H,53,61)(H,54,56,58)(H,55,57,59)
InChIKeyUVRUSCZUCYUKLO-UHFFFAOYSA-N
MW917.52 g/mol
LogP9.93
Rot. Bonds18

About 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine

6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine (PubChem CID 139471833) has the molecular formula C50H53ClN14O2 and a molecular weight of 917.52 g/mol. Its IUPAC name is 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
PubChem CID139471833
Molecular FormulaC50H53ClN14O2
Molecular Weight917.52 g/mol
Exact Mass916.42
IUPAC Name6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILESCCN1CCN(c2ccc(Nc3cc(-n4ccnc4Nc4c(C)cc(COCCOc5ccc(Nc6cc(-n7ccnc7Nc7c(C)cccc7Cl)ncn6)cc5)cc4C)ncn3)cc2)CC1
InChIInChI=1S/C50H53ClN14O2/c1-5-62-21-23-63(24-22-62)40-13-9-38(10-14-40)58-43-29-45(56-32-54-43)64-19-17-52-49(64)60-47-35(3)27-37(28-36(47)4)31-66-25-26-67-41-15-11-39(12-16-41)59-44-30-46(57-33-55-44)65-20-18-53-50(65)61-48-34(2)7-6-8-42(48)51/h6-20,27-30,32-33H,5,21-26,31H2,1-4H3,(H,52,60)(H,53,61)(H,54,56,58)(H,55,57,59)
InChIKeyUVRUSCZUCYUKLO-UHFFFAOYSA-N
XLogP9.93
TPSA160.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.52
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine (CID 139471833) is 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine is CCN1CCN(c2ccc(Nc3cc(-n4ccnc4Nc4c(C)cc(COCCOc5ccc(Nc6cc(-n7ccnc7Nc7c(C)cccc7Cl)ncn6)cc5)cc4C)ncn3)cc2)CC1.
What is the InChIKey of 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The InChIKey is UVRUSCZUCYUKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53ClN14O2/c1-5-62-21-23-63(24-22-62)40-13-9-38(10-14-40)58-43-29-45(56-32-54-43)64-19-17-52-49(64)60-47-35(3)27-37(28-36(47)4)31-66-25-26-67-41-15-11-39(12-16-41)59-44-30-46(57-33-55-44)65-20-18-53-50(65)61-48-34(2)7-6-8-42(48)51/h6-20,27-30,32-33H,5,21-26,31H2,1-4H3,(H,52,60)(H,53,61)(H,54,56,58)(H,55,57,59).
What are the key properties of 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine has a molecular weight of 917.52 g/mol, XLogP of 9.93, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-[4-[[6-[2-(2-chloro-6-methylanilino)imidazol-1-yl]pyrimidin-4-yl]amino]phenoxy]ethoxymethyl]-2,6-dimethylanilino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 139471833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).