N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C22H17ClF2N6O3S — CID 25206533

IUPACN-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncnc(N4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C22H17ClF2N6O3S/c23-21-18(30-35(32,33)19-4-1-14(24)10-15(19)25)9-13(11-26-21)16-2-3-17-20(29-16)22(28-12-27-17)31-5-7-34-8-6-31/h1-4,9-12,30H,5-8H2
InChIKeyFCJDUPDUYCILKJ-UHFFFAOYSA-N
MW518.93 g/mol
LogP3.66
Rot. Bonds5

About N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 25206533) has the molecular formula C22H17ClF2N6O3S and a molecular weight of 518.93 g/mol. Its IUPAC name is N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID25206533
Molecular FormulaC22H17ClF2N6O3S
Molecular Weight518.93 g/mol
Exact Mass518.07
IUPAC NameN-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3ncnc(N4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C22H17ClF2N6O3S/c23-21-18(30-35(32,33)19-4-1-14(24)10-15(19)25)9-13(11-26-21)16-2-3-17-20(29-16)22(28-12-27-17)31-5-7-34-8-6-31/h1-4,9-12,30H,5-8H2
InChIKeyFCJDUPDUYCILKJ-UHFFFAOYSA-N
XLogP3.66
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 25206533) is N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncnc(N4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is FCJDUPDUYCILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N6O3S/c23-21-18(30-35(32,33)19-4-1-14(24)10-15(19)25)9-13(11-26-21)16-2-3-17-20(29-16)22(28-12-27-17)31-5-7-34-8-6-31/h1-4,9-12,30H,5-8H2.
What are the key properties of N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 518.93 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 25206533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).