3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

C26H25FN6O3 — CID 121440545

IUPAC3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)cccc12
InChIInChI=1S/C26H25FN6O3/c1-15(17-4-3-5-18-23(25(34)28-2)19(27)11-31-24(17)18)9-30-22-8-20(32-14-33-22)16-6-7-21(29-10-16)26(35)12-36-13-26/h3-8,10-11,14-15,35H,9,12-13H2,1-2H3,(H,28,34)(H,30,32,33)/t15-/m1/s1
InChIKeyZECLLPAQLJIJNI-OAHLLOKOSA-N
MW488.52 g/mol
LogP3.02
Rot. Bonds7

About 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 121440545) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID121440545
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)cccc12
InChIInChI=1S/C26H25FN6O3/c1-15(17-4-3-5-18-23(25(34)28-2)19(27)11-31-24(17)18)9-30-22-8-20(32-14-33-22)16-6-7-21(29-10-16)26(35)12-36-13-26/h3-8,10-11,14-15,35H,9,12-13H2,1-2H3,(H,28,34)(H,30,32,33)/t15-/m1/s1
InChIKeyZECLLPAQLJIJNI-OAHLLOKOSA-N
XLogP3.02
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 121440545) is 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is ZECLLPAQLJIJNI-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-15(17-4-3-5-18-23(25(34)28-2)19(27)11-31-24(17)18)9-30-22-8-20(32-14-33-22)16-6-7-21(29-10-16)26(35)12-36-13-26/h3-8,10-11,14-15,35H,9,12-13H2,1-2H3,(H,28,34)(H,30,32,33)/t15-/m1/s1.
What are the key properties of 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[(2S)-1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).