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

C27H28N6O3S — CID 155309321

IUPACN-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)NC4CCC4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H28N6O3S/c1-16(2)27(34)31-19-11-7-18(8-12-19)24-22(23-25(28)29-15-30-26(23)33(24)3)17-9-13-21(14-10-17)37(35,36)32-20-5-4-6-20/h7-15,20,32H,1,4-6H2,2-3H3,(H,31,34)(H2,28,29,30)
InChIKeyKUOVECKQNWVEMD-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.23
Rot. Bonds7

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

N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309321) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155309321
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC NameN-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)NC4CCC4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C27H28N6O3S/c1-16(2)27(34)31-19-11-7-18(8-12-19)24-22(23-25(28)29-15-30-26(23)33(24)3)17-9-13-21(14-10-17)37(35,36)32-20-5-4-6-20/h7-15,20,32H,1,4-6H2,2-3H3,(H,31,34)(H2,28,29,30)
InChIKeyKUOVECKQNWVEMD-UHFFFAOYSA-N
XLogP4.23
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.23
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-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309321) is N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)NC4CCC4)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is KUOVECKQNWVEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-16(2)27(34)31-19-11-7-18(8-12-19)24-22(23-25(28)29-15-30-26(23)33(24)3)17-9-13-21(14-10-17)37(35,36)32-20-5-4-6-20/h7-15,20,32H,1,4-6H2,2-3H3,(H,31,34)(H2,28,29,30).
What are the key properties of N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 516.63 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-[4-(cyclobutylsulfamoyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).