8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

C25H26N6O3 — CID 123592013

About 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide

8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 123592013) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 123592013
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c(C(C)CNc3cc(-c4cnc(CO)c(OC)c4)ncn3)cccc12
• InChI: InChI=1S/C25H26N6O3/c1-15(17-5-4-6-18-19(25(33)26-2)7-8-27-24(17)18)11-29-23-10-20(30-14-31-23)16-9-22(34-3)21(13-32)28-12-16/h4-10,12,14-15,32H,11,13H2,1-3H3,(H,26,33)(H,29,30,31)
• InChIKey: BTJSRNCFHYXJIO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The IUPAC name of 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 123592013) is 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)CNc3cc(-c4cnc(CO)c(OC)c4)ncn3)cccc12.

What is the InChIKey of 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The InChIKey is BTJSRNCFHYXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-15(17-5-4-6-18-19(25(33)26-2)7-8-27-24(17)18)11-29-23-10-20(30-14-31-23)16-9-22(34-3)21(13-32)28-12-16/h4-10,12,14-15,32H,11,13H2,1-3H3,(H,26,33)(H,29,30,31).

What are the key properties of 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[[6-[6-(hydroxymethyl)-5-methoxy-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123592013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).