ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

C36H44FN5O3 — CID 155714997

IUPACethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
SMILESC=C/C(=C\N(C)CC(C)(C)O)c1nc(N2CCOCC2c2ccc(F)cc2)c2cc(-c3cc(C)c(=O)n(C)c3)ccc2n1.CC
InChIInChI=1S/C34H38FN5O3.C2H6/c1-7-23(18-38(5)21-34(3,4)42)31-36-29-13-10-25(26-16-22(2)33(41)39(6)19-26)17-28(29)32(37-31)40-14-15-43-20-30(40)24-8-11-27(35)12-9-24;1-2/h7-13,16-19,30,42H,1,14-15,20-21H2,2-6H3;1-2H3/b23-18+;
InChIKeyLCSZMWMNQGURCI-XHMOQMQQSA-N
MW613.78 g/mol
LogP6.28
Rot. Bonds8

About ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (PubChem CID 155714997) has the molecular formula C36H44FN5O3 and a molecular weight of 613.78 g/mol. Its IUPAC name is ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Nameethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
PubChem CID155714997
Molecular FormulaC36H44FN5O3
Molecular Weight613.78 g/mol
Exact Mass613.34
IUPAC Nameethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
SMILESC=C/C(=C\N(C)CC(C)(C)O)c1nc(N2CCOCC2c2ccc(F)cc2)c2cc(-c3cc(C)c(=O)n(C)c3)ccc2n1.CC
InChIInChI=1S/C34H38FN5O3.C2H6/c1-7-23(18-38(5)21-34(3,4)42)31-36-29-13-10-25(26-16-22(2)33(41)39(6)19-26)17-28(29)32(37-31)40-14-15-43-20-30(40)24-8-11-27(35)12-9-24;1-2/h7-13,16-19,30,42H,1,14-15,20-21H2,2-6H3;1-2H3/b23-18+;
InChIKeyLCSZMWMNQGURCI-XHMOQMQQSA-N
XLogP6.28
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (CID 155714997) is ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is C=C/C(=C\N(C)CC(C)(C)O)c1nc(N2CCOCC2c2ccc(F)cc2)c2cc(-c3cc(C)c(=O)n(C)c3)ccc2n1.CC.
What is the InChIKey of ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is LCSZMWMNQGURCI-XHMOQMQQSA-N. The full InChI is InChI=1S/C34H38FN5O3.C2H6/c1-7-23(18-38(5)21-34(3,4)42)31-36-29-13-10-25(26-16-22(2)33(41)39(6)19-26)17-28(29)32(37-31)40-14-15-43-20-30(40)24-8-11-27(35)12-9-24;1-2/h7-13,16-19,30,42H,1,14-15,20-21H2,2-6H3;1-2H3/b23-18+;.
What are the key properties of ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 613.78 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 155714997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).