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

C28H29N5O3S — CID 155309622

IUPACN-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)C4CCCC4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C28H29N5O3S/c1-17(2)28(34)32-20-12-8-19(9-13-20)25-23(24-26(29)30-16-31-27(24)33(25)3)18-10-14-22(15-11-18)37(35,36)21-6-4-5-7-21/h8-16,21H,1,4-7H2,2-3H3,(H,32,34)(H2,29,30,31)
InChIKeyMZQJOEXBMBPCNI-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.12
Rot. Bonds6

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

N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309622) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
PubChem CID155309622
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC NameN-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(S(=O)(=O)C4CCCC4)cc3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C28H29N5O3S/c1-17(2)28(34)32-20-12-8-19(9-13-20)25-23(24-26(29)30-16-31-27(24)33(25)3)18-10-14-22(15-11-18)37(35,36)21-6-4-5-7-21/h8-16,21H,1,4-7H2,2-3H3,(H,32,34)(H2,29,30,31)
InChIKeyMZQJOEXBMBPCNI-UHFFFAOYSA-N
XLogP5.12
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
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-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309622) is N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-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-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-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)C4CCCC4)cc3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
The InChIKey is MZQJOEXBMBPCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-17(2)28(34)32-20-12-8-19(9-13-20)25-23(24-26(29)30-16-31-27(24)33(25)3)18-10-14-22(15-11-18)37(35,36)21-6-4-5-7-21/h8-16,21H,1,4-7H2,2-3H3,(H,32,34)(H2,29,30,31).
What are the key properties of N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?
N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 515.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-5-(4-cyclopentylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).