2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile

C22H22N6 — CID 154226121

IUPAC2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile
SMILESCC1(C)NCc2c(Nc3cc(C#N)ccn3)nn([C@@H]3C[C@H]3c3ccccc3)c21
InChIInChI=1S/C22H22N6/c1-22(2)20-17(13-25-22)21(26-19-10-14(12-23)8-9-24-19)27-28(20)18-11-16(18)15-6-4-3-5-7-15/h3-10,16,18,25H,11,13H2,1-2H3,(H,24,26,27)/t16-,18+/m0/s1
InChIKeyGMSQXHLULMBIEH-FUHWJXTLSA-N
MW370.46 g/mol
LogP3.96
Rot. Bonds4

About 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile

2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile (PubChem CID 154226121) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile
PubChem CID154226121
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile
SMILESCC1(C)NCc2c(Nc3cc(C#N)ccn3)nn([C@@H]3C[C@H]3c3ccccc3)c21
InChIInChI=1S/C22H22N6/c1-22(2)20-17(13-25-22)21(26-19-10-14(12-23)8-9-24-19)27-28(20)18-11-16(18)15-6-4-3-5-7-15/h3-10,16,18,25H,11,13H2,1-2H3,(H,24,26,27)/t16-,18+/m0/s1
InChIKeyGMSQXHLULMBIEH-FUHWJXTLSA-N
XLogP3.96
TPSA78.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile (CID 154226121) is 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile is CC1(C)NCc2c(Nc3cc(C#N)ccn3)nn([C@@H]3C[C@H]3c3ccccc3)c21.
What is the InChIKey of 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
The InChIKey is GMSQXHLULMBIEH-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H22N6/c1-22(2)20-17(13-25-22)21(26-19-10-14(12-23)8-9-24-19)27-28(20)18-11-16(18)15-6-4-3-5-7-15/h3-10,16,18,25H,11,13H2,1-2H3,(H,24,26,27)/t16-,18+/m0/s1.
What are the key properties of 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile?
2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,6-dimethyl-1-[(1R,2S)-2-phenylcyclopropyl]-4,5-dihydropyrrolo[3,4-d]pyrazol-3-yl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 154226121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).