N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide

C27H34ClN7O4S — CID 45482615

IUPACN-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCOc1cc(N2CCC(N(C)C(C)=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-17(2)33-40(37,38)25-9-7-6-8-23(25)30-26-21(28)15-29-27(32-26)31-22-11-10-19(14-24(22)39-5)35-13-12-20(16-35)34(4)18(3)36/h6-11,14-15,17,20,33H,12-13,16H2,1-5H3,(H2,29,30,31,32)
InChIKeyQTUCYUUFLOXXGK-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.37
Rot. Bonds10

About N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide

N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 45482615) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID45482615
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC NameN-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCOc1cc(N2CCC(N(C)C(C)=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1
InChIInChI=1S/C27H34ClN7O4S/c1-17(2)33-40(37,38)25-9-7-6-8-23(25)30-26-21(28)15-29-27(32-26)31-22-11-10-19(14-24(22)39-5)35-13-12-20(16-35)34(4)18(3)36/h6-11,14-15,17,20,33H,12-13,16H2,1-5H3,(H2,29,30,31,32)
InChIKeyQTUCYUUFLOXXGK-UHFFFAOYSA-N
XLogP4.37
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide (CID 45482615) is N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide is COc1cc(N2CCC(N(C)C(C)=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC(C)C)n1.
What is the InChIKey of N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is QTUCYUUFLOXXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-17(2)33-40(37,38)25-9-7-6-8-23(25)30-26-21(28)15-29-27(32-26)31-22-11-10-19(14-24(22)39-5)35-13-12-20(16-35)34(4)18(3)36/h6-11,14-15,17,20,33H,12-13,16H2,1-5H3,(H2,29,30,31,32).
What are the key properties of N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide?
N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 588.13 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-chloro-4-[2-(propan-2-ylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 45482615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).