1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine

C22H29FN6 — CID 67949940

IUPAC1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)C(N)C1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C22H29FN6/c1-4-22(2,3)20(24)14-7-6-12-29(13-14)17-10-9-16(23)19(26-17)18-15-8-5-11-25-21(15)28-27-18/h5,8-11,14,20H,4,6-7,12-13,24H2,1-3H3,(H,25,27,28)
InChIKeyYUKQEKPYXZWKDI-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.14
Rot. Bonds5

About 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine

1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine (PubChem CID 67949940) has the molecular formula C22H29FN6 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine
PubChem CID67949940
Molecular FormulaC22H29FN6
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine
SMILESCCC(C)(C)C(N)C1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1
InChIInChI=1S/C22H29FN6/c1-4-22(2,3)20(24)14-7-6-12-29(13-14)17-10-9-16(23)19(26-17)18-15-8-5-11-25-21(15)28-27-18/h5,8-11,14,20H,4,6-7,12-13,24H2,1-3H3,(H,25,27,28)
InChIKeyYUKQEKPYXZWKDI-UHFFFAOYSA-N
XLogP4.14
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2-methylpropan-1-amine;molecular hydrogen
CID 160956328
[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]azetidin-3-yl]methanamine
CID 67949944
3-[3-fluoro-6-[(3S)-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949894
N-[[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]methyl]acetamide;molecular hydrogen
CID 162038609
1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-N-methylpiperidin-4-amine;molecular hydrogen
CID 158340676
3-[3-fluoro-6-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;molecular hydrogen
CID 160924712
3-[3-fluoro-6-[(3S)-3-(2-methylpropyl)piperazin-4-ium-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 143931194
3-[3-fluoro-6-[3-(2-methoxypropan-2-yl)piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 67949776
3,3-difluoro-2-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
CID 67949830
1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperazin-2-yl]-1-phenylethanol
CID 67949892
[(3R)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-yl]methanamine;molecular hydrogen;[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine;2-[1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propan-2-amine
CID 161498589
(3R,4S)-1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-4-methyl-3-(2-methylpropyl)piperidin-3-ol;molecular hydrogen
CID 157434128

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine?
The IUPAC name of 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine (CID 67949940) is 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine is CCC(C)(C)C(N)C1CCCN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)C1.
What is the InChIKey of 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine?
The InChIKey is YUKQEKPYXZWKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6/c1-4-22(2,3)20(24)14-7-6-12-29(13-14)17-10-9-16(23)19(26-17)18-15-8-5-11-25-21(15)28-27-18/h5,8-11,14,20H,4,6-7,12-13,24H2,1-3H3,(H,25,27,28).
What are the key properties of 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine?
1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine has a molecular weight of 396.51 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 67949940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).