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

C30H34FN7O — CID 121440470

IUPAC5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(CC5CCN(C)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C30H34FN7O/c1-19(23-6-7-25(31)28-24(30(39)32-2)8-11-33-29(23)28)16-35-27-15-26(36-18-37-27)21-4-5-22(34-17-21)14-20-9-12-38(3)13-10-20/h4-8,11,15,17-20H,9-10,12-14,16H2,1-3H3,(H,32,39)(H,35,36,37)/t19-/m1/s1
InChIKeyADZGDRUKLYJXDX-LJQANCHMSA-N
MW527.65 g/mol
LogP4.69
Rot. Bonds8

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

5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 121440470) has the molecular formula C30H34FN7O and a molecular weight of 527.65 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID121440470
Molecular FormulaC30H34FN7O
Molecular Weight527.65 g/mol
Exact Mass527.28
IUPAC Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(CC5CCN(C)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C30H34FN7O/c1-19(23-6-7-25(31)28-24(30(39)32-2)8-11-33-29(23)28)16-35-27-15-26(36-18-37-27)21-4-5-22(34-17-21)14-20-9-12-38(3)13-10-20/h4-8,11,15,17-20H,9-10,12-14,16H2,1-3H3,(H,32,39)(H,35,36,37)/t19-/m1/s1
InChIKeyADZGDRUKLYJXDX-LJQANCHMSA-N
XLogP4.69
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 121440470) is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(CC5CCN(C)CC5)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is ADZGDRUKLYJXDX-LJQANCHMSA-N. The full InChI is InChI=1S/C30H34FN7O/c1-19(23-6-7-25(31)28-24(30(39)32-2)8-11-33-29(23)28)16-35-27-15-26(36-18-37-27)21-4-5-22(34-17-21)14-20-9-12-38(3)13-10-20/h4-8,11,15,17-20H,9-10,12-14,16H2,1-3H3,(H,32,39)(H,35,36,37)/t19-/m1/s1.
What are the key properties of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 527.65 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 121440470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).