(2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate

C33H34FN7O4 — CID 138721104

IUPAC(2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(CN1CCOCC1)=N/[H])c1ccc(Cc2cn3c(NCc4ccc(OC)cc4OC)nc4c(F)cccc4c3n2)cc1
InChIInChI=1S/C33H34FN7O4/c1-42-25-11-10-23(28(17-25)43-2)18-37-33-39-30-26(4-3-5-27(30)34)32-38-24(19-41(32)33)16-21-6-8-22(9-7-21)31(36)45-29(35)20-40-12-14-44-15-13-40/h3-11,17,19,35-36H,12-16,18,20H2,1-2H3,(H,37,39)/b35-29+,36-31-
InChIKeyFCMJHCOTWMSRSE-LEGHUOSCSA-N
MW611.68 g/mol
LogP4.89
Rot. Bonds10

About (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate

(2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate (PubChem CID 138721104) has the molecular formula C33H34FN7O4 and a molecular weight of 611.68 g/mol. Its IUPAC name is (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate.

Molecular Properties

Compound Name(2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate
PubChem CID138721104
Molecular FormulaC33H34FN7O4
Molecular Weight611.68 g/mol
Exact Mass611.27
IUPAC Name(2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(CN1CCOCC1)=N/[H])c1ccc(Cc2cn3c(NCc4ccc(OC)cc4OC)nc4c(F)cccc4c3n2)cc1
InChIInChI=1S/C33H34FN7O4/c1-42-25-11-10-23(28(17-25)43-2)18-37-33-39-30-26(4-3-5-27(30)34)32-38-24(19-41(32)33)16-21-6-8-22(9-7-21)31(36)45-29(35)20-40-12-14-44-15-13-40/h3-11,17,19,35-36H,12-16,18,20H2,1-2H3,(H,37,39)/b35-29+,36-31-
InChIKeyFCMJHCOTWMSRSE-LEGHUOSCSA-N
XLogP4.89
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate?
The IUPAC name of (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate (CID 138721104) is (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate.
What is the SMILES notation for (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate?
The canonical SMILES for (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate is [H]/N=C(\O/C(CN1CCOCC1)=N/[H])c1ccc(Cc2cn3c(NCc4ccc(OC)cc4OC)nc4c(F)cccc4c3n2)cc1.
What is the InChIKey of (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate?
The InChIKey is FCMJHCOTWMSRSE-LEGHUOSCSA-N. The full InChI is InChI=1S/C33H34FN7O4/c1-42-25-11-10-23(28(17-25)43-2)18-37-33-39-30-26(4-3-5-27(30)34)32-38-24(19-41(32)33)16-21-6-8-22(9-7-21)31(36)45-29(35)20-40-12-14-44-15-13-40/h3-11,17,19,35-36H,12-16,18,20H2,1-2H3,(H,37,39)/b35-29+,36-31-.
What are the key properties of (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate?
(2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate has a molecular weight of 611.68 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-ylethanimidoyl) 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]benzenecarboximidate is sourced from PubChem (CID 138721104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).