N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide

C24H30N4O3S — CID 91233287

IUPACN-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide
SMILES[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1ccc(NS(=O)(=O)CC)c(C(C)(C)C)c1
InChIInChI=1S/C24H30N4O3S/c1-5-32(30,31)27-20-11-8-16(12-18(20)24(2,3)4)21(29)14-28-13-17-9-10-19(15-6-7-15)26-22(17)23(28)25/h8-12,15,25,27H,5-7,13-14H2,1-4H3/b25-23-
InChIKeyOQUJJIVYCLMTPT-BZZOAKBMSA-N
MW454.60 g/mol
LogP4.04
Rot. Bonds7

About N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide

N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide (PubChem CID 91233287) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide
PubChem CID91233287
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide
SMILES[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1ccc(NS(=O)(=O)CC)c(C(C)(C)C)c1
InChIInChI=1S/C24H30N4O3S/c1-5-32(30,31)27-20-11-8-16(12-18(20)24(2,3)4)21(29)14-28-13-17-9-10-19(15-6-7-15)26-22(17)23(28)25/h8-12,15,25,27H,5-7,13-14H2,1-4H3/b25-23-
InChIKeyOQUJJIVYCLMTPT-BZZOAKBMSA-N
XLogP4.04
TPSA103.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide (CID 91233287) is N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1ccc(NS(=O)(=O)CC)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide?
The InChIKey is OQUJJIVYCLMTPT-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-5-32(30,31)27-20-11-8-16(12-18(20)24(2,3)4)21(29)14-28-13-17-9-10-19(15-6-7-15)26-22(17)23(28)25/h8-12,15,25,27H,5-7,13-14H2,1-4H3/b25-23-.
What are the key properties of N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide?
N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide has a molecular weight of 454.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91233287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).