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

C16H21FN6O — CID 134177280

IUPAC6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILES[H]/N=C/C(=C\N)c1nc(NC2CCCC[C@@H]2N)c(F)c2c1C(=O)NC2
InChIInChI=1S/C16H21FN6O/c17-13-9-7-21-16(24)12(9)14(8(5-18)6-19)23-15(13)22-11-4-2-1-3-10(11)20/h5-6,10-11,18H,1-4,7,19-20H2,(H,21,24)(H,22,23)/b8-6+,18-5+/t10-,11?/m0/s1
InChIKeyUSZRZUNFNQYSJH-IZFAWSEPSA-N
MW332.38 g/mol
LogP1.10
Rot. Bonds4

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

6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 134177280) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID134177280
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILES[H]/N=C/C(=C\N)c1nc(NC2CCCC[C@@H]2N)c(F)c2c1C(=O)NC2
InChIInChI=1S/C16H21FN6O/c17-13-9-7-21-16(24)12(9)14(8(5-18)6-19)23-15(13)22-11-4-2-1-3-10(11)20/h5-6,10-11,18H,1-4,7,19-20H2,(H,21,24)(H,22,23)/b8-6+,18-5+/t10-,11?/m0/s1
InChIKeyUSZRZUNFNQYSJH-IZFAWSEPSA-N
XLogP1.10
TPSA129.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 134177280) is 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is [H]/N=C/C(=C\N)c1nc(NC2CCCC[C@@H]2N)c(F)c2c1C(=O)NC2.
What is the InChIKey of 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is USZRZUNFNQYSJH-IZFAWSEPSA-N. The full InChI is InChI=1S/C16H21FN6O/c17-13-9-7-21-16(24)12(9)14(8(5-18)6-19)23-15(13)22-11-4-2-1-3-10(11)20/h5-6,10-11,18H,1-4,7,19-20H2,(H,21,24)(H,22,23)/b8-6+,18-5+/t10-,11?/m0/s1.
What are the key properties of 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 332.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-aminocyclohexyl]amino]-4-[(E)-1-amino-3-iminoprop-1-en-2-yl]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 134177280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).