2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide

C25H25F2N5O5S — CID 134171525

IUPAC2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide
SMILESC=N/C(OC)=C(\C=C(/C)c1ccc2ncc(N3CCOCC3)c(=O)n2c1)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5O5S/c1-16(12-20(24(28-2)36-3)30-38(34,35)22-6-5-18(26)13-19(22)27)17-4-7-23-29-14-21(25(33)32(23)15-17)31-8-10-37-11-9-31/h4-7,12-15,30H,2,8-11H2,1,3H3/b16-12+,24-20-
InChIKeyYAVCNOZSKVETPV-GLNJAMBESA-N
MW545.57 g/mol
LogP2.71
Rot. Bonds8

About 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide

2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide (PubChem CID 134171525) has the molecular formula C25H25F2N5O5S and a molecular weight of 545.57 g/mol. Its IUPAC name is 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide
PubChem CID134171525
Molecular FormulaC25H25F2N5O5S
Molecular Weight545.57 g/mol
Exact Mass545.15
IUPAC Name2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide
SMILESC=N/C(OC)=C(\C=C(/C)c1ccc2ncc(N3CCOCC3)c(=O)n2c1)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H25F2N5O5S/c1-16(12-20(24(28-2)36-3)30-38(34,35)22-6-5-18(26)13-19(22)27)17-4-7-23-29-14-21(25(33)32(23)15-17)31-8-10-37-11-9-31/h4-7,12-15,30H,2,8-11H2,1,3H3/b16-12+,24-20-
InChIKeyYAVCNOZSKVETPV-GLNJAMBESA-N
XLogP2.71
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide (CID 134171525) is 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide is C=N/C(OC)=C(\C=C(/C)c1ccc2ncc(N3CCOCC3)c(=O)n2c1)NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide?
The InChIKey is YAVCNOZSKVETPV-GLNJAMBESA-N. The full InChI is InChI=1S/C25H25F2N5O5S/c1-16(12-20(24(28-2)36-3)30-38(34,35)22-6-5-18(26)13-19(22)27)17-4-7-23-29-14-21(25(33)32(23)15-17)31-8-10-37-11-9-31/h4-7,12-15,30H,2,8-11H2,1,3H3/b16-12+,24-20-.
What are the key properties of 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide?
2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide has a molecular weight of 545.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(1Z,3E)-1-methoxy-1-(methylideneamino)-4-(3-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-7-yl)penta-1,3-dien-2-yl]benzenesulfonamide is sourced from PubChem (CID 134171525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).