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

C26H34ClN7O3S — CID 45482613

IUPAC2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCCNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1
InChIInChI=1S/C26H34ClN7O3S/c1-5-28-18-12-13-34(16-18)19-10-11-21(23(14-19)37-4)31-26-29-15-20(27)25(32-26)30-22-8-6-7-9-24(22)38(35,36)33-17(2)3/h6-11,14-15,17-18,28,33H,5,12-13,16H2,1-4H3,(H2,29,30,31,32)
InChIKeyLHMIGAGDYPHXSW-UHFFFAOYSA-N
MW560.12 g/mol
LogP4.50
Rot. Bonds11

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

2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 45482613) has the molecular formula C26H34ClN7O3S and a molecular weight of 560.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID45482613
Molecular FormulaC26H34ClN7O3S
Molecular Weight560.12 g/mol
Exact Mass559.21
IUPAC Name2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCCNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1
InChIInChI=1S/C26H34ClN7O3S/c1-5-28-18-12-13-34(16-18)19-10-11-21(23(14-19)37-4)31-26-29-15-20(27)25(32-26)30-22-8-6-7-9-24(22)38(35,36)33-17(2)3/h6-11,14-15,17-18,28,33H,5,12-13,16H2,1-4H3,(H2,29,30,31,32)
InChIKeyLHMIGAGDYPHXSW-UHFFFAOYSA-N
XLogP4.50
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 45482613) is 2-[[5-chloro-2-[4-[3-(ethylamino)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-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is CCNC1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)NC(C)C)n3)c(OC)c2)C1.
What is the InChIKey of 2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LHMIGAGDYPHXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O3S/c1-5-28-18-12-13-34(16-18)19-10-11-21(23(14-19)37-4)31-26-29-15-20(27)25(32-26)30-22-8-6-7-9-24(22)38(35,36)33-17(2)3/h6-11,14-15,17-18,28,33H,5,12-13,16H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 560.12 g/mol, XLogP of 4.50, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[3-(ethylamino)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 45482613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).