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

C28H31FN8O2 — CID 121440527

IUPAC3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(OC5CCN(C)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C28H31FN8O2/c1-17(20-5-4-6-21-25(27(38)30-2)22(29)15-32-26(20)21)12-31-24-11-23(35-16-36-24)18-13-33-28(34-14-18)39-19-7-9-37(3)10-8-19/h4-6,11,13-17,19H,7-10,12H2,1-3H3,(H,30,38)(H,31,35,36)/t17-/m1/s1
InChIKeyFDQGSZGDFOWUFD-QGZVFWFLSA-N
MW530.61 g/mol
LogP3.67
Rot. Bonds8

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

3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 121440527) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID121440527
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(OC5CCN(C)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C28H31FN8O2/c1-17(20-5-4-6-21-25(27(38)30-2)22(29)15-32-26(20)21)12-31-24-11-23(35-16-36-24)18-13-33-28(34-14-18)39-19-7-9-37(3)10-8-19/h4-6,11,13-17,19H,7-10,12H2,1-3H3,(H,30,38)(H,31,35,36)/t17-/m1/s1
InChIKeyFDQGSZGDFOWUFD-QGZVFWFLSA-N
XLogP3.67
TPSA118.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 121440527) is 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-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-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(OC5CCN(C)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is FDQGSZGDFOWUFD-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-17(20-5-4-6-21-25(27(38)30-2)22(29)15-32-26(20)21)12-31-24-11-23(35-16-36-24)18-13-33-28(34-14-18)39-19-7-9-37(3)10-8-19/h4-6,11,13-17,19H,7-10,12H2,1-3H3,(H,30,38)(H,31,35,36)/t17-/m1/s1.
What are the key properties of 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 121440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).