2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol

C28H35FN4O5S — CID 158135487

IUPAC2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol
SMILESCOc1ncc(-c2nc(N3CCCCC3)nc3c(OC4CC(C(C)(C)O)C4)cc(F)cc23)cc1CS(C)(=O)=O
InChIInChI=1S/C28H35FN4O5S/c1-28(2,34)19-11-21(12-19)38-23-14-20(29)13-22-24(31-27(32-25(22)23)33-8-6-5-7-9-33)17-10-18(16-39(4,35)36)26(37-3)30-15-17/h10,13-15,19,21,34H,5-9,11-12,16H2,1-4H3
InChIKeyFDRLKCVIGSMXFD-UHFFFAOYSA-N
MW558.68 g/mol
LogP4.30
Rot. Bonds8

About 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol

2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol (PubChem CID 158135487) has the molecular formula C28H35FN4O5S and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol
PubChem CID158135487
Molecular FormulaC28H35FN4O5S
Molecular Weight558.68 g/mol
Exact Mass558.23
IUPAC Name2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol
SMILESCOc1ncc(-c2nc(N3CCCCC3)nc3c(OC4CC(C(C)(C)O)C4)cc(F)cc23)cc1CS(C)(=O)=O
InChIInChI=1S/C28H35FN4O5S/c1-28(2,34)19-11-21(12-19)38-23-14-20(29)13-22-24(31-27(32-25(22)23)33-8-6-5-7-9-33)17-10-18(16-39(4,35)36)26(37-3)30-15-17/h10,13-15,19,21,34H,5-9,11-12,16H2,1-4H3
InChIKeyFDRLKCVIGSMXFD-UHFFFAOYSA-N
XLogP4.30
TPSA114.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol?
The IUPAC name of 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol (CID 158135487) is 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol.
What is the SMILES notation for 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol?
The canonical SMILES for 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol is COc1ncc(-c2nc(N3CCCCC3)nc3c(OC4CC(C(C)(C)O)C4)cc(F)cc23)cc1CS(C)(=O)=O.
What is the InChIKey of 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol?
The InChIKey is FDRLKCVIGSMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O5S/c1-28(2,34)19-11-21(12-19)38-23-14-20(29)13-22-24(31-27(32-25(22)23)33-8-6-5-7-9-33)17-10-18(16-39(4,35)36)26(37-3)30-15-17/h10,13-15,19,21,34H,5-9,11-12,16H2,1-4H3.
What are the key properties of 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol?
2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol has a molecular weight of 558.68 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-fluoro-4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylquinazolin-8-yl]oxycyclobutyl]propan-2-ol is sourced from PubChem (CID 158135487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).