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

C26H25FN6O3 — CID 123375477

IUPAC5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C26H25FN6O3/c1-15(17-4-5-19(27)23-18(25(34)28-2)7-8-29-24(17)23)10-31-22-9-20(32-14-33-22)16-3-6-21(30-11-16)26(35)12-36-13-26/h3-9,11,14-15,35H,10,12-13H2,1-2H3,(H,28,34)(H,31,32,33)
InChIKeyPLNJQXUPURAXIF-UHFFFAOYSA-N
MW488.52 g/mol
LogP3.02
Rot. Bonds7

About 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123375477) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID123375477
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C26H25FN6O3/c1-15(17-4-5-19(27)23-18(25(34)28-2)7-8-29-24(17)23)10-31-22-9-20(32-14-33-22)16-3-6-21(30-11-16)26(35)12-36-13-26/h3-9,11,14-15,35H,10,12-13H2,1-2H3,(H,28,34)(H,31,32,33)
InChIKeyPLNJQXUPURAXIF-UHFFFAOYSA-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

Analyze 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide with MolForge

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Related Compounds

3-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzamide
CID 164629043
5-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]pyridine-2-carboxamide
CID 166629991
3-[3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]phenyl]-1-methylpyridin-2-one
CID 166635647
N-(5-fluoro-2-pyridinyl)-6-[methoxy(pyrimidin-5-yl)methyl]quinoline-8-carboxamide
CID 118400863
[4-Hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
CID 121493705
US11866436, Example 125
CID 164915018
US11866436, Example 55
CID 164915031
US11866436, Example 126
CID 164915161
US10023557, Example 258
CID 124182250
US10023557, Example 263
CID 124182411
US10023557, Example 262
CID 124183030
US10023557, Example 257
CID 124183145

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 123375477) is 5-fluoro-8-[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 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CNc3cc(-c4ccc(C5(O)COC5)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is PLNJQXUPURAXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-15(17-4-5-19(27)23-18(25(34)28-2)7-8-29-24(17)23)10-31-22-9-20(32-14-33-22)16-3-6-21(30-11-16)26(35)12-36-13-26/h3-9,11,14-15,35H,10,12-13H2,1-2H3,(H,28,34)(H,31,32,33).
What are the key properties of 5-fluoro-8-[1-[[6-[6-(3-hydroxyoxetan-3-yl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
5-fluoro-8-[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 5-fluoro-8-[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 123375477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).