N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C20H22N6O4S — CID 122314630

IUPACN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)ncn2)c1
InChIInChI=1S/C20H22N6O4S/c1-14-4-5-21-19(10-14)26-20-12-18(23-13-24-20)22-6-7-25-31(27,28)15-2-3-16-17(11-15)30-9-8-29-16/h2-5,10-13,25H,6-9H2,1H3,(H2,21,22,23,24,26)
InChIKeyNCJJFPOUDKOANE-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.09
Rot. Bonds8

About N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 122314630) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID122314630
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC NameN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)ncn2)c1
InChIInChI=1S/C20H22N6O4S/c1-14-4-5-21-19(10-14)26-20-12-18(23-13-24-20)22-6-7-25-31(27,28)15-2-3-16-17(11-15)30-9-8-29-16/h2-5,10-13,25H,6-9H2,1H3,(H2,21,22,23,24,26)
InChIKeyNCJJFPOUDKOANE-UHFFFAOYSA-N
XLogP2.09
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122315464
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314847
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 70703471
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314842
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562
1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
N-[2-(ethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119973711

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 122314630) is N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)ncn2)c1.
What is the InChIKey of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is NCJJFPOUDKOANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-14-4-5-21-19(10-14)26-20-12-18(23-13-24-20)22-6-7-25-31(27,28)15-2-3-16-17(11-15)30-9-8-29-16/h2-5,10-13,25H,6-9H2,1H3,(H2,21,22,23,24,26).
What are the key properties of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 442.50 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 122314630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).