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

C27H32N8O2 — CID 118982725

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

8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982725) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 118982725
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(NCCNCCO)nc4)ncn3)cccc12
• InChI: InChI=1S/C27H32N8O2/c1-18(20-4-3-5-21-22(27(37)28-2)8-9-31-26(20)21)15-32-25-14-23(34-17-35-25)19-6-7-24(33-16-19)30-11-10-29-12-13-36/h3-9,14,16-18,29,36H,10-13,15H2,1-2H3,(H,28,37)(H,30,33)(H,32,34,35)/t18-/m1/s1
• InChIKey: RCZGYWZGVJZOAD-GOSISDBHSA-N
• XLogP: 2.66
• TPSA: 136.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982725) is 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4ccc(NCCNCCO)nc4)ncn3)cccc12.

What is the InChIKey of 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The InChIKey is RCZGYWZGVJZOAD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-18(20-4-3-5-21-22(27(37)28-2)8-9-31-26(20)21)15-32-25-14-23(34-17-35-25)19-6-7-24(33-16-19)30-11-10-29-12-13-36/h3-9,14,16-18,29,36H,10-13,15H2,1-2H3,(H,28,37)(H,30,33)(H,32,34,35)/t18-/m1/s1.

What are the key properties of 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 2.66, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[6-[2-(2-hydroxyethylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).