2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

C28H37BrN6O5S — CID 59737671

IUPAC2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1
InChIInChI=1S/C28H37BrN6O5S/c1-5-39-24-16-23(35-11-13-38-14-12-35)25(40-6-2)15-22(24)33-28-30-18-20(29)27(34-28)32-21-9-7-8-10-26(21)41(36,37)31-17-19(3)4/h7-10,15-16,18-19,31H,5-6,11-14,17H2,1-4H3,(H2,30,32,33,34)
InChIKeyHXQXCEASBFAHMY-UHFFFAOYSA-N
MW649.61 g/mol
LogP5.29
Rot. Bonds13

About 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide

2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 59737671) has the molecular formula C28H37BrN6O5S and a molecular weight of 649.61 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID59737671
Molecular FormulaC28H37BrN6O5S
Molecular Weight649.61 g/mol
Exact Mass648.17
IUPAC Name2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1
InChIInChI=1S/C28H37BrN6O5S/c1-5-39-24-16-23(35-11-13-38-14-12-35)25(40-6-2)15-22(24)33-28-30-18-20(29)27(34-28)32-21-9-7-8-10-26(21)41(36,37)31-17-19(3)4/h7-10,15-16,18-19,31H,5-6,11-14,17H2,1-4H3,(H2,30,32,33,34)
InChIKeyHXQXCEASBFAHMY-UHFFFAOYSA-N
XLogP5.29
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.61
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide (CID 59737671) is 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is CCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)NCC(C)C)n1.
What is the InChIKey of 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is HXQXCEASBFAHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN6O5S/c1-5-39-24-16-23(35-11-13-38-14-12-35)25(40-6-2)15-22(24)33-28-30-18-20(29)27(34-28)32-21-9-7-8-10-26(21)41(36,37)31-17-19(3)4/h7-10,15-16,18-19,31H,5-6,11-14,17H2,1-4H3,(H2,30,32,33,34).
What are the key properties of 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide?
2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 649.61 g/mol, XLogP of 5.29, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 59737671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).