2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide

C25H31BrN6O3S — CID 143003174

IUPAC2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide
SMILESCCCNS(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OCC)ncc1Br
InChIInChI=1S/C25H31BrN6O3S/c1-3-11-28-36(33)23-8-6-5-7-21(23)29-24-19(26)17-27-25(31-24)30-20-10-9-18(16-22(20)35-4-2)32-12-14-34-15-13-32/h5-10,16-17,28H,3-4,11-15H2,1-2H3,(H2,27,29,30,31)
InChIKeyPXEPKGRBSSBYSQ-UHFFFAOYSA-N
MW575.53 g/mol
LogP4.98
Rot. Bonds11

About 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide

2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide (PubChem CID 143003174) has the molecular formula C25H31BrN6O3S and a molecular weight of 575.53 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide
PubChem CID143003174
Molecular FormulaC25H31BrN6O3S
Molecular Weight575.53 g/mol
Exact Mass574.14
IUPAC Name2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide
SMILESCCCNS(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OCC)ncc1Br
InChIInChI=1S/C25H31BrN6O3S/c1-3-11-28-36(33)23-8-6-5-7-21(23)29-24-19(26)17-27-25(31-24)30-20-10-9-18(16-22(20)35-4-2)32-12-14-34-15-13-32/h5-10,16-17,28H,3-4,11-15H2,1-2H3,(H2,27,29,30,31)
InChIKeyPXEPKGRBSSBYSQ-UHFFFAOYSA-N
XLogP4.98
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-N-(2-butylsulfonylphenyl)-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 58235779
(2R)-2-[2-[[5-bromo-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]-3-oxo-N-propylpropanamide
CID 88577210
6-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-methylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226479
2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 59737671
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 11698740
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-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-[2-(methylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
CID 143003263
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 11577707
N-[2-[[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90330964
2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141339238
2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797496

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide?
The IUPAC name of 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide (CID 143003174) is 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide.
What is the SMILES notation for 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide?
The canonical SMILES for 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide is CCCNS(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OCC)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide?
The InChIKey is PXEPKGRBSSBYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN6O3S/c1-3-11-28-36(33)23-8-6-5-7-21(23)29-24-19(26)17-27-25(31-24)30-20-10-9-18(16-22(20)35-4-2)32-12-14-34-15-13-32/h5-10,16-17,28H,3-4,11-15H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide?
2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide has a molecular weight of 575.53 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-propylbenzenesulfinamide is sourced from PubChem (CID 143003174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).