3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H26Cl2N4OS — CID 163876330

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC/C=S(\C)N(C)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C21H26Cl2N4OS/c1-5-29(4)26(3)8-9-27-12-18-20(21(27)28)19(16(11-24)13(2)25-18)15-7-6-14(22)10-17(15)23/h5-7,10H,8-9,11-12,24H2,1-4H3
InChIKeyPPEOWSTZEWOWCQ-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.35
Rot. Bonds6

About 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 163876330) has the molecular formula C21H26Cl2N4OS and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID163876330
Molecular FormulaC21H26Cl2N4OS
Molecular Weight453.44 g/mol
Exact Mass452.12
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC/C=S(\C)N(C)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C21H26Cl2N4OS/c1-5-29(4)26(3)8-9-27-12-18-20(21(27)28)19(16(11-24)13(2)25-18)15-7-6-14(22)10-17(15)23/h5-7,10H,8-9,11-12,24H2,1-4H3
InChIKeyPPEOWSTZEWOWCQ-UHFFFAOYSA-N
XLogP4.35
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
CID 67504568
tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate
CID 73333319
[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
CID 78226013
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
CID 15950835
4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 143338166
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 67505048
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-oxo-2-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]ethyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 25017549
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 57398006
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
CID 15950456
4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride
CID 165366960
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 143338176

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 163876330) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is C/C=S(\C)N(C)CCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is PPEOWSTZEWOWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4OS/c1-5-29(4)26(3)8-9-27-12-18-20(21(27)28)19(16(11-24)13(2)25-18)15-7-6-14(22)10-17(15)23/h5-7,10H,8-9,11-12,24H2,1-4H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 453.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 163876330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).