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

C31H36N8O2 — CID 121440564

IUPAC8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C31H36N8O2/c1-20(24-6-5-7-25-26(31(41)32-3)10-13-33-30(24)25)17-34-28-16-27(36-19-37-28)22-8-9-29(35-18-22)38(4)23-11-14-39(15-12-23)21(2)40/h5-10,13,16,18-20,23H,11-12,14-15,17H2,1-4H3,(H,32,41)(H,34,36,37)/t20-/m1/s1
InChIKeyTUZWSNKHTYWYMO-HXUWFJFHSA-N
MW552.68 g/mol
LogP4.11
Rot. Bonds8

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

8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 121440564) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
PubChem CID121440564
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12
InChIInChI=1S/C31H36N8O2/c1-20(24-6-5-7-25-26(31(41)32-3)10-13-33-30(24)25)17-34-28-16-27(36-19-37-28)22-8-9-29(35-18-22)38(4)23-11-14-39(15-12-23)21(2)40/h5-10,13,16,18-20,23H,11-12,14-15,17H2,1-4H3,(H,32,41)(H,34,36,37)/t20-/m1/s1
InChIKeyTUZWSNKHTYWYMO-HXUWFJFHSA-N
XLogP4.11
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-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)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 121440564) is 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(N(C)C5CCN(C(C)=O)CC5)nc4)ncn3)cccc12.
What is the InChIKey of 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
The InChIKey is TUZWSNKHTYWYMO-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-20(24-6-5-7-25-26(31(41)32-3)10-13-33-30(24)25)17-34-28-16-27(36-19-37-28)22-8-9-29(35-18-22)38(4)23-11-14-39(15-12-23)21(2)40/h5-10,13,16,18-20,23H,11-12,14-15,17H2,1-4H3,(H,32,41)(H,34,36,37)/t20-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)-methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).