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

C25H25FN6O3 — CID 118982861

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

8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 118982861) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
• PubChem CID: 118982861
• Molecular Formula: C25H25FN6O3
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.20
• IUPAC Name: 8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC)c(OC)c4)ncn3)ccc(F)c12
• InChI: InChI=1S/C25H25FN6O3/c1-14(16-5-6-18(26)22-17(24(33)27-2)7-8-28-23(16)22)11-29-21-10-19(31-13-32-21)15-9-20(34-3)25(35-4)30-12-15/h5-10,12-14H,11H2,1-4H3,(H,27,33)(H,29,31,32)/t14-/m1/s1
• InChIKey: IBGCIAGHPGTEKW-CQSZACIVSA-N
• XLogP: 3.82
• TPSA: 111.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 118982861) is 8-[(2S)-1-[[6-(5,6-dimethoxy-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-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(OC)c(OC)c4)ncn3)ccc(F)c12.

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

The InChIKey is IBGCIAGHPGTEKW-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-14(16-5-6-18(26)22-17(24(33)27-2)7-8-28-23(16)22)11-29-21-10-19(31-13-32-21)15-9-20(34-3)25(35-4)30-12-15/h5-10,12-14H,11H2,1-4H3,(H,27,33)(H,29,31,32)/t14-/m1/s1.

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

8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 3.82, 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-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).