1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one

C27H26N6O2S — CID 118623209

IUPAC1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(-c5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C27H26N6O2S/c1-2-23(34)33-15-5-6-18(16-33)29-26-24-21(13-14-28-25(24)31-32-26)35-19-11-9-17(10-12-19)27-30-20-7-3-4-8-22(20)36-27/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H2,28,29,31,32)/t18-/m1/s1
InChIKeyVQGANTHECDRYBX-GOSISDBHSA-N
MW498.61 g/mol
LogP5.84
Rot. Bonds6

About 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one

1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 118623209) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID118623209
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(-c5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C27H26N6O2S/c1-2-23(34)33-15-5-6-18(16-33)29-26-24-21(13-14-28-25(24)31-32-26)35-19-11-9-17(10-12-19)27-30-20-7-3-4-8-22(20)36-27/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H2,28,29,31,32)/t18-/m1/s1
InChIKeyVQGANTHECDRYBX-GOSISDBHSA-N
XLogP5.84
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one (CID 118623209) is 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(-c5nc6ccccc6s5)cc4)c23)C1.
What is the InChIKey of 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is VQGANTHECDRYBX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-2-23(34)33-15-5-6-18(16-33)29-26-24-21(13-14-28-25(24)31-32-26)35-19-11-9-17(10-12-19)27-30-20-7-3-4-8-22(20)36-27/h3-4,7-14,18H,2,5-6,15-16H2,1H3,(H2,28,29,31,32)/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one?
1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 498.61 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118623209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).