8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane

C26H27FN6OS — CID 159649192

About 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 159649192) has the molecular formula C26H27FN6OS and a molecular weight of 490.61 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 159649192
• Molecular Formula: C26H27FN6OS
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.20
• IUPAC Name: 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccnc(C5CC5)c4)ncn3)cccc12.S
• InChI: InChI=1S/C26H25FN6O.H2S/c1-15(18-4-3-5-19-24(26(34)28-2)20(27)13-31-25(18)19)12-30-23-11-22(32-14-33-23)17-8-9-29-21(10-17)16-6-7-16;/h3-5,8-11,13-16H,6-7,12H2,1-2H3,(H,28,34)(H,30,32,33);1H2/t15-;/m1./s1
• InChIKey: MRIRDOSGZZBYRJ-XFULWGLBSA-N
• XLogP: 4.79
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane (CID 159649192) is 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane.

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

The canonical SMILES for 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4ccnc(C5CC5)c4)ncn3)cccc12.S.

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

The InChIKey is MRIRDOSGZZBYRJ-XFULWGLBSA-N. The full InChI is InChI=1S/C26H25FN6O.H2S/c1-15(18-4-3-5-19-24(26(34)28-2)20(27)13-31-25(18)19)12-30-23-11-22(32-14-33-23)17-8-9-29-21(10-17)16-6-7-16;/h3-5,8-11,13-16H,6-7,12H2,1-2H3,(H,28,34)(H,30,32,33);1H2/t15-;/m1./s1.

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

8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 490.61 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 159649192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).