2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

C28H37BrN6O4S — CID 11498264

IUPAC2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(OC2CCN(C(C)C)CC2)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C28H37BrN6O4S/c1-18(2)34-40(36,37)26-9-7-6-8-23(26)31-27-22(29)17-30-28(33-27)32-24-16-21(10-11-25(24)38-5)39-20-12-14-35(15-13-20)19(3)4/h6-11,16-20,34H,12-15H2,1-5H3,(H2,30,31,32,33)
InChIKeyXLZBPRVOHGJWAJ-UHFFFAOYSA-N
MW633.61 g/mol
LogP5.67
Rot. Bonds11

About 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 11498264) has the molecular formula C28H37BrN6O4S and a molecular weight of 633.61 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID11498264
Molecular FormulaC28H37BrN6O4S
Molecular Weight633.61 g/mol
Exact Mass632.18
IUPAC Name2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(OC2CCN(C(C)C)CC2)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C28H37BrN6O4S/c1-18(2)34-40(36,37)26-9-7-6-8-23(26)31-27-22(29)17-30-28(33-27)32-24-16-21(10-11-25(24)38-5)39-20-12-14-35(15-13-20)19(3)4/h6-11,16-20,34H,12-15H2,1-5H3,(H2,30,31,32,33)
InChIKeyXLZBPRVOHGJWAJ-UHFFFAOYSA-N
XLogP5.67
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.61
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235769
2-[[5-bromo-2-[2-methoxy-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 68911641
2-[[5-chloro-2-[2-methoxy-5-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235519
6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25254740
2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 69390513
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
2-[[5-bromo-2-(2,5-diethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 59737671
2-N-[2-ethoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-iodo-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 70797503
2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830292

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 11498264) is 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is COc1ccc(OC2CCN(C(C)C)CC2)cc1Nc1ncc(Br)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1.
What is the InChIKey of 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is XLZBPRVOHGJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN6O4S/c1-18(2)34-40(36,37)26-9-7-6-8-23(26)31-27-22(29)17-30-28(33-27)32-24-16-21(10-11-25(24)38-5)39-20-12-14-35(15-13-20)19(3)4/h6-11,16-20,34H,12-15H2,1-5H3,(H2,30,31,32,33).
What are the key properties of 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 633.61 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[2-methoxy-5-(1-propan-2-ylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 11498264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).