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

C24H29N3O5S — CID 87284367

IUPAC[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate
SMILES[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC)c(OS(C)(=O)=O)c(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O5S/c1-24(2,3)17-10-16(11-20(31-4)22(17)32-33(5,29)30)19(28)13-27-12-15-8-9-18(14-6-7-14)26-21(15)23(27)25/h8-11,14,25H,6-7,12-13H2,1-5H3/b25-23-
InChIKeyXIJRMCDOHZDPKV-BZZOAKBMSA-N
MW471.58 g/mol
LogP3.63
Rot. Bonds7

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

[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate (PubChem CID 87284367) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate
PubChem CID87284367
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate
SMILES[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC)c(OS(C)(=O)=O)c(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O5S/c1-24(2,3)17-10-16(11-20(31-4)22(17)32-33(5,29)30)19(28)13-27-12-15-8-9-18(14-6-7-14)26-21(15)23(27)25/h8-11,14,25H,6-7,12-13H2,1-5H3/b25-23-
InChIKeyXIJRMCDOHZDPKV-BZZOAKBMSA-N
XLogP3.63
TPSA109.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenoxy]butanamide
CID 67137911
1-[3-tert-butyl-5-(ethylamino)-4-methoxyphenyl]-2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 67137083
2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-(dimethylamino)phenoxy]acetonitrile
CID 67140110
2-[2-tert-butyl-6-(3-cyanopropoxy)-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;hydrobromide
CID 67139488
3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one
CID 67139526
2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone;hydrobromide
CID 67137690
2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid
CID 67136873
N-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenyl]ethanesulfonamide
CID 91233287
4-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]butanoic acid;hydrobromide
CID 67139147
2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 67138561
5-[2-acetamido-6-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]pentanoic acid;hydrobromide
CID 67139019
5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;hydrobromide
CID 69462928

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate?
The IUPAC name of [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate (CID 87284367) is [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate?
The canonical SMILES for [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(OC)c(OS(C)(=O)=O)c(C(C)(C)C)c1.
What is the InChIKey of [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate?
The InChIKey is XIJRMCDOHZDPKV-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-24(2,3)17-10-16(11-20(31-4)22(17)32-33(5,29)30)19(28)13-27-12-15-8-9-18(14-6-7-14)26-21(15)23(27)25/h8-11,14,25H,6-7,12-13H2,1-5H3/b25-23-.
What are the key properties of [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate?
[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate has a molecular weight of 471.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 87284367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).