2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C23H28N6O4S — CID 11698740

IUPAC2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CCOCC2)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C23H28N6O4S/c1-3-33-20-16-17(29-12-14-32-15-13-29)8-9-18(20)27-23-25-11-10-22(28-23)26-19-6-4-5-7-21(19)34(30,31)24-2/h4-11,16,24H,3,12-15H2,1-2H3,(H2,25,26,27,28)
InChIKeyDHLQJVQAHPNMJD-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.11
Rot. Bonds9

About 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 11698740) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID11698740
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CCOCC2)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C23H28N6O4S/c1-3-33-20-16-17(29-12-14-32-15-13-29)8-9-18(20)27-23-25-11-10-22(28-23)26-19-6-4-5-7-21(19)34(30,31)24-2/h4-11,16,24H,3,12-15H2,1-2H3,(H2,25,26,27,28)
InChIKeyDHLQJVQAHPNMJD-UHFFFAOYSA-N
XLogP3.11
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-ethoxy-4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 58235648
2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797496
5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 58235779
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
6-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226479
2-[[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797368
5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 25225945
2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284577
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
4-N-(4-ethoxyphenyl)-2-N-(2-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 112904936

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 11698740) is 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(N2CCOCC2)ccc1Nc1nccc(Nc2ccccc2S(=O)(=O)NC)n1.
What is the InChIKey of 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is DHLQJVQAHPNMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-3-33-20-16-17(29-12-14-32-15-13-29)8-9-18(20)27-23-25-11-10-22(28-23)26-19-6-4-5-7-21(19)34(30,31)24-2/h4-11,16,24H,3,12-15H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 484.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 11698740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).