2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide

C24H29ClN6O4S — CID 11656686

IUPAC2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C24H29ClN6O4S/c1-4-30(2)36(32,33)22-8-6-5-7-20(22)27-23-18(25)16-26-24(29-23)28-19-10-9-17(15-21(19)34-3)31-11-13-35-14-12-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyFJALCYJVUXODQN-UHFFFAOYSA-N
MW533.05 g/mol
LogP4.10
Rot. Bonds9

About 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide (PubChem CID 11656686) has the molecular formula C24H29ClN6O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
PubChem CID11656686
Molecular FormulaC24H29ClN6O4S
Molecular Weight533.05 g/mol
Exact Mass532.17
IUPAC Name2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
InChIInChI=1S/C24H29ClN6O4S/c1-4-30(2)36(32,33)22-8-6-5-7-20(22)27-23-18(25)16-26-24(29-23)28-19-10-9-17(15-21(19)34-3)31-11-13-35-14-12-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyFJALCYJVUXODQN-UHFFFAOYSA-N
XLogP4.10
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
2-N-(5-amino-4-chloro-2-methoxyphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427231
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
2-N-(5-amino-2-cyclopropylphenyl)-5-chloro-4-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 141427246
N-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394559
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N,N-dimethylbenzenesulfonamide
CID 142677202
2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide
CID 59284651

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide (CID 11656686) is 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide is CCN(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide?
The InChIKey is FJALCYJVUXODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O4S/c1-4-30(2)36(32,33)22-8-6-5-7-20(22)27-23-18(25)16-26-24(29-23)28-19-10-9-17(15-21(19)34-3)31-11-13-35-14-12-31/h5-10,15-16H,4,11-14H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide?
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide has a molecular weight of 533.05 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 11656686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).