1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one

C30H33FN8O5S — CID 170746811

IUPAC1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2[nH]nc3ncnc(Nc4ccc(O[C@H]5CCCN(S(=O)(=O)c6ccc(OC)nc6)C5)cc4F)c23)CC1
InChIInChI=1S/C30H33FN8O5S/c1-3-26(40)38-13-10-19(11-14-38)28-27-29(33-18-34-30(27)37-36-28)35-24-8-6-20(15-23(24)31)44-21-5-4-12-39(17-21)45(41,42)22-7-9-25(43-2)32-16-22/h3,6-9,15-16,18-19,21H,1,4-5,10-14,17H2,2H3,(H2,33,34,35,36,37)/t21-/m0/s1
InChIKeyUVPIBYHFBYBMIV-NRFANRHFSA-N
MW636.71 g/mol
LogP3.76
Rot. Bonds9

About 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 170746811) has the molecular formula C30H33FN8O5S and a molecular weight of 636.71 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID170746811
Molecular FormulaC30H33FN8O5S
Molecular Weight636.71 g/mol
Exact Mass636.23
IUPAC Name1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2[nH]nc3ncnc(Nc4ccc(O[C@H]5CCCN(S(=O)(=O)c6ccc(OC)nc6)C5)cc4F)c23)CC1
InChIInChI=1S/C30H33FN8O5S/c1-3-26(40)38-13-10-19(11-14-38)28-27-29(33-18-34-30(27)37-36-28)35-24-8-6-20(15-23(24)31)44-21-5-4-12-39(17-21)45(41,42)22-7-9-25(43-2)32-16-22/h3,6-9,15-16,18-19,21H,1,4-5,10-14,17H2,2H3,(H2,33,34,35,36,37)/t21-/m0/s1
InChIKeyUVPIBYHFBYBMIV-NRFANRHFSA-N
XLogP3.76
TPSA155.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.71
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 170746811) is 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2[nH]nc3ncnc(Nc4ccc(O[C@H]5CCCN(S(=O)(=O)c6ccc(OC)nc6)C5)cc4F)c23)CC1.
What is the InChIKey of 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UVPIBYHFBYBMIV-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33FN8O5S/c1-3-26(40)38-13-10-19(11-14-38)28-27-29(33-18-34-30(27)37-36-28)35-24-8-6-20(15-23(24)31)44-21-5-4-12-39(17-21)45(41,42)22-7-9-25(43-2)32-16-22/h3,6-9,15-16,18-19,21H,1,4-5,10-14,17H2,2H3,(H2,33,34,35,36,37)/t21-/m0/s1.
What are the key properties of 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 636.71 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-fluoro-4-[(3S)-1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-3-yl]oxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170746811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).