6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile

C21H24N6O — CID 53250673

IUPAC6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3c2C(=O)NC3)c1
InChIInChI=1S/C21H24N6O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-21(18)28)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,16-17H,2-3,7-8,11,23H2,1H3,(H,24,28)(H2,25,26,27)/t16-,17+/m0/s1
InChIKeyUOBUBZWFFCOCAE-DLBZAZTESA-N
MW376.46 g/mol
LogP2.93
Rot. Bonds4

About 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile

6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile (PubChem CID 53250673) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
PubChem CID53250673
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3c2C(=O)NC3)c1
InChIInChI=1S/C21H24N6O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-21(18)28)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,16-17H,2-3,7-8,11,23H2,1H3,(H,24,28)(H2,25,26,27)/t16-,17+/m0/s1
InChIKeyUOBUBZWFFCOCAE-DLBZAZTESA-N
XLogP2.93
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile?
The IUPAC name of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile (CID 53250673) is 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile.
What is the SMILES notation for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile?
The canonical SMILES for 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3c2C(=O)NC3)c1.
What is the InChIKey of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile?
The InChIKey is UOBUBZWFFCOCAE-DLBZAZTESA-N. The full InChI is InChI=1S/C21H24N6O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-21(18)28)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,16-17H,2-3,7-8,11,23H2,1H3,(H,24,28)(H2,25,26,27)/t16-,17+/m0/s1.
What are the key properties of 6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile?
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.93, 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-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile is sourced from PubChem (CID 53250673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).