(E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C50H54ClFN10O8 — CID 138460894

IUPAC(E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3cc(Cl)c(F)c(-c4ccc(OCCCCCOCc5cn(CCn6cccc(C7CCC(=O)NC7=O)c6=O)nn5)cc4)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C50H54ClFN10O8/c1-60(2)17-7-9-45(63)56-43-26-40-42(27-44(43)70-36-16-23-68-30-36)53-31-54-48(40)55-33-24-39(47(52)41(51)25-33)32-10-12-35(13-11-32)69-22-5-3-4-21-67-29-34-28-62(59-58-34)20-19-61-18-6-8-38(50(61)66)37-14-15-46(64)57-49(37)65/h6-13,18,24-28,31,36-37H,3-5,14-17,19-23,29-30H2,1-2H3,(H,56,63)(H,53,54,55)(H,57,64,65)/b9-7+
InChIKeySOAVOGSRZDEPII-VQHVLOKHSA-N
MW977.49 g/mol
LogP6.80
Rot. Bonds22

About (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 138460894) has the molecular formula C50H54ClFN10O8 and a molecular weight of 977.49 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID138460894
Molecular FormulaC50H54ClFN10O8
Molecular Weight977.49 g/mol
Exact Mass976.38
IUPAC Name(E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3cc(Cl)c(F)c(-c4ccc(OCCCCCOCc5cn(CCn6cccc(C7CCC(=O)NC7=O)c6=O)nn5)cc4)c3)ncnc2cc1OC1CCOC1
InChIInChI=1S/C50H54ClFN10O8/c1-60(2)17-7-9-45(63)56-43-26-40-42(27-44(43)70-36-16-23-68-30-36)53-31-54-48(40)55-33-24-39(47(52)41(51)25-33)32-10-12-35(13-11-32)69-22-5-3-4-21-67-29-34-28-62(59-58-34)20-19-61-18-6-8-38(50(61)66)37-14-15-46(64)57-49(37)65/h6-13,18,24-28,31,36-37H,3-5,14-17,19-23,29-30H2,1-2H3,(H,56,63)(H,53,54,55)(H,57,64,65)/b9-7+
InChIKeySOAVOGSRZDEPII-VQHVLOKHSA-N
XLogP6.80
TPSA205.95 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.49
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 138460894) is (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3cc(Cl)c(F)c(-c4ccc(OCCCCCOCc5cn(CCn6cccc(C7CCC(=O)NC7=O)c6=O)nn5)cc4)c3)ncnc2cc1OC1CCOC1.
What is the InChIKey of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SOAVOGSRZDEPII-VQHVLOKHSA-N. The full InChI is InChI=1S/C50H54ClFN10O8/c1-60(2)17-7-9-45(63)56-43-26-40-42(27-44(43)70-36-16-23-68-30-36)53-31-54-48(40)55-33-24-39(47(52)41(51)25-33)32-10-12-35(13-11-32)69-22-5-3-4-21-67-29-34-28-62(59-58-34)20-19-61-18-6-8-38(50(61)66)37-14-15-46(64)57-49(37)65/h6-13,18,24-28,31,36-37H,3-5,14-17,19-23,29-30H2,1-2H3,(H,56,63)(H,53,54,55)(H,57,64,65)/b9-7+.
What are the key properties of (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 977.49 g/mol, XLogP of 6.80, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-5-[4-[5-[[1-[2-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1-pyridinyl]ethyl]triazol-4-yl]methoxy]pentoxy]phenyl]-4-fluoroanilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 138460894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).