6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C17H23FN6O — CID 165163087

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC/N=C/C(=C\N)c1nc(N[C@@H]2CCCC[C@@H]2N)c(F)c2c1C(=O)NC2
InChIInChI=1S/C17H23FN6O/c1-21-7-9(6-19)15-13-10(8-22-17(13)25)14(18)16(24-15)23-12-5-3-2-4-11(12)20/h6-7,11-12H,2-5,8,19-20H2,1H3,(H,22,25)(H,23,24)/b9-6+,21-7+/t11-,12+/m0/s1
InChIKeyKOKWBSKNIUQTBU-SQFUPEEUSA-N
MW346.41 g/mol
LogP1.15
Rot. Bonds4

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 165163087) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID165163087
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC/N=C/C(=C\N)c1nc(N[C@@H]2CCCC[C@@H]2N)c(F)c2c1C(=O)NC2
InChIInChI=1S/C17H23FN6O/c1-21-7-9(6-19)15-13-10(8-22-17(13)25)14(18)16(24-15)23-12-5-3-2-4-11(12)20/h6-7,11-12H,2-5,8,19-20H2,1H3,(H,22,25)(H,23,24)/b9-6+,21-7+/t11-,12+/m0/s1
InChIKeyKOKWBSKNIUQTBU-SQFUPEEUSA-N
XLogP1.15
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

Mivavotinib
CID 53252276
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
7-(3-aminopyrrolidin-1-yl)-3-[[3-(diethylamino)propylamino]methyl]-6-fluoro-1H-1,8-naphthyridin-4-one
CID 44340368
US20230295171, Example 55
CID 53250219
US20230295171, Example 60
CID 53250367
US20230295171, Example 63
CID 53250370
US20230295171, Example 68
CID 53250518
6-(cis-2-Amino-3,3-difluorocyclohexylamino)-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250519
US20230295171, Example 79
CID 53250676

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 165163087) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C/N=C/C(=C\N)c1nc(N[C@@H]2CCCC[C@@H]2N)c(F)c2c1C(=O)NC2.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is KOKWBSKNIUQTBU-SQFUPEEUSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-21-7-9(6-19)15-13-10(8-22-17(13)25)14(18)16(24-15)23-12-5-3-2-4-11(12)20/h6-7,11-12H,2-5,8,19-20H2,1H3,(H,22,25)(H,23,24)/b9-6+,21-7+/t11-,12+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 346.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 165163087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).