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

C27H24N6O2S — CID 118623265

IUPAC1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(-c5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C27H24N6O2S/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/h2-4,7-14,18H,1,5-6,15-16H2,(H2,28,29,31,32)/t18-/m1/s1
InChIKeySYXXGMCRPNCTAL-GOSISDBHSA-N
MW496.60 g/mol
LogP5.62
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]prop-2-en-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]prop-2-en-1-one (PubChem CID 118623265) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 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]prop-2-en-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]prop-2-en-1-one
PubChem CID118623265
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC Name1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(-c5nc6ccccc6s5)cc4)c23)C1
InChIInChI=1S/C27H24N6O2S/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/h2-4,7-14,18H,1,5-6,15-16H2,(H2,28,29,31,32)/t18-/m1/s1
InChIKeySYXXGMCRPNCTAL-GOSISDBHSA-N
XLogP5.62
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]prop-2-en-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]prop-2-en-1-one (CID 118623265) is 1-[(3R)-3-[[4-[4-(1,3-benzothiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]prop-2-en-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]prop-2-en-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]prop-2-en-1-one is C=CC(=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]prop-2-en-1-one?
The InChIKey is SYXXGMCRPNCTAL-GOSISDBHSA-N. The full InChI is InChI=1S/C27H24N6O2S/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/h2-4,7-14,18H,1,5-6,15-16H2,(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]prop-2-en-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]prop-2-en-1-one has a molecular weight of 496.60 g/mol, XLogP of 5.62, 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]prop-2-en-1-one is sourced from PubChem (CID 118623265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).