N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C27H30N6O3S — CID 155308947

IUPACN-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)NCC(C)C)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H30N6O3S/c1-16(2)14-31-37(35,36)21-12-8-18(9-13-21)22-23-25(28)29-15-30-26(23)33(5)24(22)19-6-10-20(11-7-19)32-27(34)17(3)4/h6-13,15-16,31H,3,14H2,1-2,4-5H3,(H,32,34)(H2,28,29,30)
InChIKeyFUCFSECHHJIKNC-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.33
Rot. Bonds8

About N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155308947) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155308947
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC NameN-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)NCC(C)C)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H30N6O3S/c1-16(2)14-31-37(35,36)21-12-8-18(9-13-21)22-23-25(28)29-15-30-26(23)33(5)24(22)19-6-10-20(11-7-19)32-27(34)17(3)4/h6-13,15-16,31H,3,14H2,1-2,4-5H3,(H,32,34)(H2,28,29,30)
InChIKeyFUCFSECHHJIKNC-UHFFFAOYSA-N
XLogP4.33
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155308947) is N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)NCC(C)C)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is FUCFSECHHJIKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-16(2)14-31-37(35,36)21-12-8-18(9-13-21)22-23-25(28)29-15-30-26(23)33(5)24(22)19-6-10-20(11-7-19)32-27(34)17(3)4/h6-13,15-16,31H,3,14H2,1-2,4-5H3,(H,32,34)(H2,28,29,30).
What are the key properties of N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 518.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-[4-(2-methylpropylsulfamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).