(4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline

C21H26N6 — CID 163552103

IUPAC(4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1CN(c2ccnc3c2cnn3C)Cc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C21H26N6/c1-15-13-27(20-5-6-23-21-19(20)12-24-25(21)2)14-16-3-4-17(11-18(15)16)26-9-7-22-8-10-26/h3-6,11-12,15,22H,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyFJYSKYWQSPWDKS-HNNXBMFYSA-N
MW362.48 g/mol
LogP2.50
Rot. Bonds2

About (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline

(4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 163552103) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
PubChem CID163552103
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name(4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1CN(c2ccnc3c2cnn3C)Cc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C21H26N6/c1-15-13-27(20-5-6-23-21-19(20)12-24-25(21)2)14-16-3-4-17(11-18(15)16)26-9-7-22-8-10-26/h3-6,11-12,15,22H,7-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyFJYSKYWQSPWDKS-HNNXBMFYSA-N
XLogP2.50
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrrolidin-3-ol
CID 175505621
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11356415
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
CID 166000897
4-[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-1-methylpyrazolo[3,4-b]pyridine
CID 124885077
trans-(1S,2S)-2-[(2R)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 129485289
5-(2,5-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
CID 128975508
6-piperazin-1-yl-2,3-dihydroisoindol-1-one
CID 130366423
5-[(4R)-4-methyl-9-piperazin-1-yl-3,4-dihydro-1H-pyrazino[1,2-b]indazol-2-yl]quinoline-8-carbonitrile
CID 167483282
(2S,4R)-4-fluoro-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidine-2-carboxamide
CID 120928941
3-methyl-7-piperazin-1-ylimidazo[4,5-b]pyridine
CID 84683018
1-methyl-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]pyrazolo[3,4-b]pyridine
CID 155100110
(3R,5R)-5-(3,4-difluorophenyl)-1-(1-methylpyrazolo[3,4-b]pyridin-4-yl)pyrrolidin-3-ol
CID 129350777

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline (CID 163552103) is (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline is C[C@H]1CN(c2ccnc3c2cnn3C)Cc2ccc(N3CCNCC3)cc21.
What is the InChIKey of (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FJYSKYWQSPWDKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N6/c1-15-13-27(20-5-6-23-21-19(20)12-24-25(21)2)14-16-3-4-17(11-18(15)16)26-9-7-22-8-10-26/h3-6,11-12,15,22H,7-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline?
(4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 362.48 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-2-(1-methylpyrazolo[3,4-b]pyridin-4-yl)-6-piperazin-1-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 163552103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).