4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C22H20ClFN6O3S — CID 162645721

IUPAC4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4ccc(F)c(Cl)c4)c3C2)cc1
InChIInChI=1S/C22H20ClFN6O3S/c1-34(32,33)16-5-2-14(3-6-16)11-27-29-22(31)30-9-8-20-17(12-30)21(26-13-25-20)28-15-4-7-19(24)18(23)10-15/h2-7,10-11,13H,8-9,12H2,1H3,(H,29,31)(H,25,26,28)/b27-11+
InChIKeyHPWGCNJLMFPREW-LUOAPIJWSA-N
MW502.96 g/mol
LogP3.52
Rot. Bonds5

About 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 162645721) has the molecular formula C22H20ClFN6O3S and a molecular weight of 502.96 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID162645721
Molecular FormulaC22H20ClFN6O3S
Molecular Weight502.96 g/mol
Exact Mass502.10
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4ccc(F)c(Cl)c4)c3C2)cc1
InChIInChI=1S/C22H20ClFN6O3S/c1-34(32,33)16-5-2-14(3-6-16)11-27-29-22(31)30-9-8-20-17(12-30)21(26-13-25-20)28-15-4-7-19(24)18(23)10-15/h2-7,10-11,13H,8-9,12H2,1H3,(H,29,31)(H,25,26,28)/b27-11+
InChIKeyHPWGCNJLMFPREW-LUOAPIJWSA-N
XLogP3.52
TPSA116.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 162645721) is 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4ccc(F)c(Cl)c4)c3C2)cc1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is HPWGCNJLMFPREW-LUOAPIJWSA-N. The full InChI is InChI=1S/C22H20ClFN6O3S/c1-34(32,33)16-5-2-14(3-6-16)11-27-29-22(31)30-9-8-20-17(12-30)21(26-13-25-20)28-15-4-7-19(24)18(23)10-15/h2-7,10-11,13H,8-9,12H2,1H3,(H,29,31)(H,25,26,28)/b27-11+.
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 502.96 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162645721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).