[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone

C28H29N5O3 — CID 118193812

IUPAC[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H](c3nn(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccc34)C2)COC1
InChIInChI=1S/C28H29N5O3/c1-28(17-35-18-28)27(34)32-15-5-6-19(16-32)24-23-13-14-30-26(29)25(23)33(31-24)20-9-11-22(12-10-20)36-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-18H2,1H3,(H2,29,30)/t19-/m1/s1
InChIKeyQLUHGRCTIOLKDH-LJQANCHMSA-N
MW483.57 g/mol
LogP4.54
Rot. Bonds5

About [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone

[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone (PubChem CID 118193812) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
PubChem CID118193812
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC1(C(=O)N2CCC[C@@H](c3nn(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccc34)C2)COC1
InChIInChI=1S/C28H29N5O3/c1-28(17-35-18-28)27(34)32-15-5-6-19(16-32)24-23-13-14-30-26(29)25(23)33(31-24)20-9-11-22(12-10-20)36-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-18H2,1H3,(H2,29,30)/t19-/m1/s1
InChIKeyQLUHGRCTIOLKDH-LJQANCHMSA-N
XLogP4.54
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 122636473
3-cyclopentyl-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-7-amine
CID 22037819
3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-7-amine
CID 22037830
[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 122644959
4-[7-amino-3-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118173602
1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 118193816
4-amino-1-[(3R)-1-[(2S)-2,3-dihydroxypropanoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 164557915
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile
CID 122511611
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]-5-phenylimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223063
4-amino-1-[(3R)-1-(3-chloropropanoyl)piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 168956416
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The IUPAC name of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone (CID 118193812) is [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone.
What is the SMILES notation for [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The canonical SMILES for [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone is CC1(C(=O)N2CCC[C@@H](c3nn(-c4ccc(Oc5ccccc5)cc4)c4c(N)nccc34)C2)COC1.
What is the InChIKey of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
The InChIKey is QLUHGRCTIOLKDH-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-28(17-35-18-28)27(34)32-15-5-6-19(16-32)24-23-13-14-30-26(29)25(23)33(31-24)20-9-11-22(12-10-20)36-21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,15-18H2,1H3,(H2,29,30)/t19-/m1/s1.
What are the key properties of [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone?
[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone has a molecular weight of 483.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone is sourced from PubChem (CID 118193812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).