2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol

C26H26F2N6O — CID 163381303

IUPAC2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol
SMILESCC(C)(O)c1ccnc2c(F)cc(-c3cc(Nc4ncc(C5CCNCC5)cn4)ncc3F)cc12
InChIInChI=1S/C26H26F2N6O/c1-26(2,35)20-5-8-30-24-19(20)9-16(10-21(24)27)18-11-23(31-14-22(18)28)34-25-32-12-17(13-33-25)15-3-6-29-7-4-15/h5,8-15,29,35H,3-4,6-7H2,1-2H3,(H,31,32,33,34)
InChIKeyUKBJKHBCWFHEFG-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.80
Rot. Bonds5

About 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol

2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol (PubChem CID 163381303) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol
PubChem CID163381303
Molecular FormulaC26H26F2N6O
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol
SMILESCC(C)(O)c1ccnc2c(F)cc(-c3cc(Nc4ncc(C5CCNCC5)cn4)ncc3F)cc12
InChIInChI=1S/C26H26F2N6O/c1-26(2,35)20-5-8-30-24-19(20)9-16(10-21(24)27)18-11-23(31-14-22(18)28)34-25-32-12-17(13-33-25)15-3-6-29-7-4-15/h5,8-15,29,35H,3-4,6-7H2,1-2H3,(H,31,32,33,34)
InChIKeyUKBJKHBCWFHEFG-UHFFFAOYSA-N
XLogP4.80
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.80
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-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol?
The IUPAC name of 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol (CID 163381303) is 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol?
The canonical SMILES for 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol is CC(C)(O)c1ccnc2c(F)cc(-c3cc(Nc4ncc(C5CCNCC5)cn4)ncc3F)cc12.
What is the InChIKey of 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol?
The InChIKey is UKBJKHBCWFHEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-26(2,35)20-5-8-30-24-19(20)9-16(10-21(24)27)18-11-23(31-14-22(18)28)34-25-32-12-17(13-33-25)15-3-6-29-7-4-15/h5,8-15,29,35H,3-4,6-7H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol?
2-[8-fluoro-6-[5-fluoro-2-[(5-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol has a molecular weight of 476.53 g/mol, XLogP of 4.80, 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-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]quinolin-4-yl]propan-2-ol is sourced from PubChem (CID 163381303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).