2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

C26H34ClN7O3S — CID 45482619

IUPAC2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C26H34ClN7O3S/c1-17(2)32-38(35,36)24-9-7-6-8-22(24)29-25-20(27)15-28-26(31-25)30-21-11-10-18(14-23(21)37-5)34-13-12-19(16-34)33(3)4/h6-11,14-15,17,19,32H,12-13,16H2,1-5H3,(H2,28,29,30,31)
InChIKeyHPYLAXVBJGJTSM-UHFFFAOYSA-N
MW560.12 g/mol
LogP4.45
Rot. Bonds10

About 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 45482619) has the molecular formula C26H34ClN7O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID45482619
Molecular FormulaC26H34ClN7O3S
Molecular Weight560.12 g/mol
Exact Mass559.21
IUPAC Name2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCOc1cc(N2CCC(N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C26H34ClN7O3S/c1-17(2)32-38(35,36)24-9-7-6-8-22(24)29-25-20(27)15-28-26(31-25)30-21-11-10-18(14-23(21)37-5)34-13-12-19(16-34)33(3)4/h6-11,14-15,17,19,32H,12-13,16H2,1-5H3,(H2,28,29,30,31)
InChIKeyHPYLAXVBJGJTSM-UHFFFAOYSA-N
XLogP4.45
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 45482619) is 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is COc1cc(N2CCC(N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1.
What is the InChIKey of 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is HPYLAXVBJGJTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O3S/c1-17(2)32-38(35,36)24-9-7-6-8-22(24)29-25-20(27)15-28-26(31-25)30-21-11-10-18(14-23(21)37-5)34-13-12-19(16-34)33(3)4/h6-11,14-15,17,19,32H,12-13,16H2,1-5H3,(H2,28,29,30,31).
What are the key properties of 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 560.12 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 45482619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).