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

C27H27F2N5O2 — CID 118982835

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

8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (PubChem CID 118982835) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• PubChem CID: 118982835
• Molecular Formula: C27H27F2N5O2
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cc(F)c(OC(C)C)c(F)c4)ncn3)cccc12
• InChI: InChI=1S/C27H27F2N5O2/c1-15(2)36-26-21(28)10-17(11-22(26)29)23-12-24(34-14-33-23)32-13-16(3)18-6-5-7-19-20(27(35)30-4)8-9-31-25(18)19/h5-12,14-16H,13H2,1-4H3,(H,30,35)(H,32,33,34)/t16-/m1/s1
• InChIKey: ZLPNAWWFBHKOQX-MRXNPFEDSA-N
• XLogP: 5.33
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide (CID 118982835) is 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide.

What is the SMILES notation for 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide?

The canonical SMILES for 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cc(F)c(OC(C)C)c(F)c4)ncn3)cccc12.

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

The InChIKey is ZLPNAWWFBHKOQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-15(2)36-26-21(28)10-17(11-22(26)29)23-12-24(34-14-33-23)32-13-16(3)18-6-5-7-19-20(27(35)30-4)8-9-31-25(18)19/h5-12,14-16H,13H2,1-4H3,(H,30,35)(H,32,33,34)/t16-/m1/s1.

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

8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-(3,5-difluoro-4-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).