3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C26H28FN7O2 — CID 121440476

IUPAC3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(OC(C)(C)C)nc4)ncn3)cccc12
InChIInChI=1S/C26H28FN7O2/c1-15(17-7-6-8-18-22(24(35)28-5)19(27)13-30-23(17)18)10-29-21-9-20(33-14-34-21)16-11-31-25(32-12-16)36-26(2,3)4/h6-9,11-15H,10H2,1-5H3,(H,28,35)(H,29,33,34)/t15-/m1/s1
InChIKeyLIIABUIKMHRXOF-OAHLLOKOSA-N
MW489.56 g/mol
LogP4.37
Rot. Bonds7

About 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 121440476) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID121440476
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(OC(C)(C)C)nc4)ncn3)cccc12
InChIInChI=1S/C26H28FN7O2/c1-15(17-7-6-8-18-22(24(35)28-5)19(27)13-30-23(17)18)10-29-21-9-20(33-14-34-21)16-11-31-25(32-12-16)36-26(2,3)4/h6-9,11-15H,10H2,1-5H3,(H,28,35)(H,29,33,34)/t15-/m1/s1
InChIKeyLIIABUIKMHRXOF-OAHLLOKOSA-N
XLogP4.37
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 121440476) is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(OC(C)(C)C)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is LIIABUIKMHRXOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28FN7O2/c1-15(17-7-6-8-18-22(24(35)28-5)19(27)13-30-23(17)18)10-29-21-9-20(33-14-34-21)16-11-31-25(32-12-16)36-26(2,3)4/h6-9,11-15H,10H2,1-5H3,(H,28,35)(H,29,33,34)/t15-/m1/s1.
What are the key properties of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 489.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 121440476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).