1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane

C22H29FN6O2 — CID 144869151

IUPAC1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane
SMILESC=C(CN1CCCC2=C1C(=O)N(C)C2=O)N/C(N)=C/C=C(\N)c1cncc(F)c1.CC
InChIInChI=1S/C20H23FN6O2.C2H6/c1-12(11-27-7-3-4-15-18(27)20(29)26(2)19(15)28)25-17(23)6-5-16(22)13-8-14(21)10-24-9-13;1-2/h5-6,8-10,25H,1,3-4,7,11,22-23H2,2H3;1-2H3/b16-5-,17-6+;
InChIKeyMJNJTIWTSCGWPF-NJDCRQMHSA-N
MW428.51 g/mol
LogP1.80
Rot. Bonds6

About 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane

1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane (PubChem CID 144869151) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane.

Molecular Properties

Compound Name1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane
PubChem CID144869151
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane
SMILESC=C(CN1CCCC2=C1C(=O)N(C)C2=O)N/C(N)=C/C=C(\N)c1cncc(F)c1.CC
InChIInChI=1S/C20H23FN6O2.C2H6/c1-12(11-27-7-3-4-15-18(27)20(29)26(2)19(15)28)25-17(23)6-5-16(22)13-8-14(21)10-24-9-13;1-2/h5-6,8-10,25H,1,3-4,7,11,22-23H2,2H3;1-2H3/b16-5-,17-6+;
InChIKeyMJNJTIWTSCGWPF-NJDCRQMHSA-N
XLogP1.80
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane?
The IUPAC name of 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane (CID 144869151) is 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane.
What is the SMILES notation for 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane?
The canonical SMILES for 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane is C=C(CN1CCCC2=C1C(=O)N(C)C2=O)N/C(N)=C/C=C(\N)c1cncc(F)c1.CC.
What is the InChIKey of 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane?
The InChIKey is MJNJTIWTSCGWPF-NJDCRQMHSA-N. The full InChI is InChI=1S/C20H23FN6O2.C2H6/c1-12(11-27-7-3-4-15-18(27)20(29)26(2)19(15)28)25-17(23)6-5-16(22)13-8-14(21)10-24-9-13;1-2/h5-6,8-10,25H,1,3-4,7,11,22-23H2,2H3;1-2H3/b16-5-,17-6+;.
What are the key properties of 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane?
1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane has a molecular weight of 428.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1E,3Z)-1,4-diamino-4-(5-fluoro-3-pyridinyl)buta-1,3-dienyl]amino]prop-2-enyl]-6-methyl-3,4-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione;ethane is sourced from PubChem (CID 144869151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).