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

C29H33FN8O — CID 121440483

IUPAC5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(CC5CCN(C)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C29H33FN8O/c1-18(21-4-5-23(30)27-22(29(39)31-2)6-9-32-28(21)27)14-33-26-13-24(36-17-37-26)20-15-34-25(35-16-20)12-19-7-10-38(3)11-8-19/h4-6,9,13,15-19H,7-8,10-12,14H2,1-3H3,(H,31,39)(H,33,36,37)/t18-/m1/s1
InChIKeyHRCLETBXQOOTSS-GOSISDBHSA-N
MW528.64 g/mol
LogP4.08
Rot. Bonds8

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

5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 121440483) has the molecular formula C29H33FN8O and a molecular weight of 528.64 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID121440483
Molecular FormulaC29H33FN8O
Molecular Weight528.64 g/mol
Exact Mass528.28
IUPAC Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(CC5CCN(C)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C29H33FN8O/c1-18(21-4-5-23(30)27-22(29(39)31-2)6-9-32-28(21)27)14-33-26-13-24(36-17-37-26)20-15-34-25(35-16-20)12-19-7-10-38(3)11-8-19/h4-6,9,13,15-19H,7-8,10-12,14H2,1-3H3,(H,31,39)(H,33,36,37)/t18-/m1/s1
InChIKeyHRCLETBXQOOTSS-GOSISDBHSA-N
XLogP4.08
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 121440483) is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(CC5CCN(C)CC5)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is HRCLETBXQOOTSS-GOSISDBHSA-N. The full InChI is InChI=1S/C29H33FN8O/c1-18(21-4-5-23(30)27-22(29(39)31-2)6-9-32-28(21)27)14-33-26-13-24(36-17-37-26)20-15-34-25(35-16-20)12-19-7-10-38(3)11-8-19/h4-6,9,13,15-19H,7-8,10-12,14H2,1-3H3,(H,31,39)(H,33,36,37)/t18-/m1/s1.
What are the key properties of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 528.64 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 121440483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).