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

C31H34FN7O2 — CID 121440507

IUPAC8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(CC5CCN(C(C)=O)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C31H34FN7O2/c1-19(24-6-7-26(32)29-25(31(41)33-3)8-11-34-30(24)29)16-36-28-15-27(37-18-38-28)22-4-5-23(35-17-22)14-21-9-12-39(13-10-21)20(2)40/h4-8,11,15,17-19,21H,9-10,12-14,16H2,1-3H3,(H,33,41)(H,36,37,38)/t19-/m1/s1
InChIKeyAHQZCYAJKQSEFG-LJQANCHMSA-N
MW555.66 g/mol
LogP4.60
Rot. Bonds8

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

8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 121440507) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
PubChem CID121440507
Molecular FormulaC31H34FN7O2
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC Name8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(CC5CCN(C(C)=O)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C31H34FN7O2/c1-19(24-6-7-26(32)29-25(31(41)33-3)8-11-34-30(24)29)16-36-28-15-27(37-18-38-28)22-4-5-23(35-17-22)14-21-9-12-39(13-10-21)20(2)40/h4-8,11,15,17-19,21H,9-10,12-14,16H2,1-3H3,(H,33,41)(H,36,37,38)/t19-/m1/s1
InChIKeyAHQZCYAJKQSEFG-LJQANCHMSA-N
XLogP4.60
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 121440507) is 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(CC5CCN(C(C)=O)CC5)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is AHQZCYAJKQSEFG-LJQANCHMSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-19(24-6-7-26(32)29-25(31(41)33-3)8-11-34-30(24)29)16-36-28-15-27(37-18-38-28)22-4-5-23(35-17-22)14-21-9-12-39(13-10-21)20(2)40/h4-8,11,15,17-19,21H,9-10,12-14,16H2,1-3H3,(H,33,41)(H,36,37,38)/t19-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).