2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol

C27H28F2N6O — CID 163381325

IUPAC2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol
SMILESCc1cc(C(C)(C)O)c2cc(-c3nc(Nc4ccc(C5CCCNC5)cn4)ncc3F)cc(F)c2n1
InChIInChI=1S/C27H28F2N6O/c1-15-9-20(27(2,3)36)19-10-18(11-21(28)25(19)33-15)24-22(29)14-32-26(35-24)34-23-7-6-17(13-31-23)16-5-4-8-30-12-16/h6-7,9-11,13-14,16,30,36H,4-5,8,12H2,1-3H3,(H,31,32,34,35)
InChIKeyRIQIXZRTACUCMB-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.11
Rot. Bonds5

About 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol

2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol (PubChem CID 163381325) has the molecular formula C27H28F2N6O and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol
PubChem CID163381325
Molecular FormulaC27H28F2N6O
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol
SMILESCc1cc(C(C)(C)O)c2cc(-c3nc(Nc4ccc(C5CCCNC5)cn4)ncc3F)cc(F)c2n1
InChIInChI=1S/C27H28F2N6O/c1-15-9-20(27(2,3)36)19-10-18(11-21(28)25(19)33-15)24-22(29)14-32-26(35-24)34-23-7-6-17(13-31-23)16-5-4-8-30-12-16/h6-7,9-11,13-14,16,30,36H,4-5,8,12H2,1-3H3,(H,31,32,34,35)
InChIKeyRIQIXZRTACUCMB-UHFFFAOYSA-N
XLogP5.11
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol?
The IUPAC name of 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol (CID 163381325) is 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol?
The canonical SMILES for 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol is Cc1cc(C(C)(C)O)c2cc(-c3nc(Nc4ccc(C5CCCNC5)cn4)ncc3F)cc(F)c2n1.
What is the InChIKey of 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol?
The InChIKey is RIQIXZRTACUCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O/c1-15-9-20(27(2,3)36)19-10-18(11-21(28)25(19)33-15)24-22(29)14-32-26(35-24)34-23-7-6-17(13-31-23)16-5-4-8-30-12-16/h6-7,9-11,13-14,16,30,36H,4-5,8,12H2,1-3H3,(H,31,32,34,35).
What are the key properties of 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol?
2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol has a molecular weight of 490.56 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-3-yl-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylquinolin-4-yl]propan-2-ol is sourced from PubChem (CID 163381325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).