N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide

C21H20N6O2S2 — CID 122316713

IUPACN-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccs4)cc3)nc(C)n2)c1
InChIInChI=1S/C21H20N6O2S2/c1-14-9-10-22-18(12-14)26-20-13-19(23-15(2)24-20)25-16-5-7-17(8-6-16)27-31(28,29)21-4-3-11-30-21/h3-13,27H,1-2H3,(H2,22,23,24,25,26)
InChIKeySKSDJSHQUOPLRD-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.84
Rot. Bonds7

About N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide

N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide (PubChem CID 122316713) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
PubChem CID122316713
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC NameN-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccs4)cc3)nc(C)n2)c1
InChIInChI=1S/C21H20N6O2S2/c1-14-9-10-22-18(12-14)26-20-13-19(23-15(2)24-20)25-16-5-7-17(8-6-16)27-31(28,29)21-4-3-11-30-21/h3-13,27H,1-2H3,(H2,22,23,24,25,26)
InChIKeySKSDJSHQUOPLRD-UHFFFAOYSA-N
XLogP4.84
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 46270820
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-sulfonamide
CID 122316916
4-cyano-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316943
2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316906
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
(E)-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-3-thiophen-2-ylprop-2-enamide
CID 122316748
N-[6-(3,5-dimethylanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113017131
N-[4-(3,4-dimethylanilino)phenyl]thiophene-2-sulfonamide
CID 112986376
4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317368
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
N-[4-(4-ethoxyanilino)phenyl]thiophene-2-sulfonamide
CID 112987709

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide (CID 122316713) is N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide is Cc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccs4)cc3)nc(C)n2)c1.
What is the InChIKey of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
The InChIKey is SKSDJSHQUOPLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-14-9-10-22-18(12-14)26-20-13-19(23-15(2)24-20)25-16-5-7-17(8-6-16)27-31(28,29)21-4-3-11-30-21/h3-13,27H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide?
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide has a molecular weight of 452.57 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122316713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).