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

C27H29FN6OS — CID 157138895

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

8-[(2S)-1-[[6-(2-cyclobutyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 157138895) has the molecular formula C27H29FN6OS and a molecular weight of 504.64 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(2-cyclobutyl-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-cyclobutyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 157138895
• Molecular Formula: C27H29FN6OS
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.21
• IUPAC Name: 8-[(2S)-1-[[6-(2-cyclobutyl-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(C5CCC5)c4)ncn3)cccc12.S
• InChI: InChI=1S/C27H27FN6O.H2S/c1-16(19-7-4-8-20-25(27(35)29-2)21(28)14-32-26(19)20)13-31-24-12-23(33-15-34-24)18-9-10-30-22(11-18)17-5-3-6-17;/h4,7-12,14-17H,3,5-6,13H2,1-2H3,(H,29,35)(H,31,33,34);1H2/t16-;/m1./s1
• InChIKey: AJYMYNSRSZOWTB-PKLMIRHRSA-N
• XLogP: 5.18
• TPSA: 92.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(2-cyclobutyl-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-cyclobutyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane (CID 157138895) is 8-[(2S)-1-[[6-(2-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C5CCC5)c4)ncn3)cccc12.S.

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

The InChIKey is AJYMYNSRSZOWTB-PKLMIRHRSA-N. The full InChI is InChI=1S/C27H27FN6O.H2S/c1-16(19-7-4-8-20-25(27(35)29-2)21(28)14-32-26(19)20)13-31-24-12-23(33-15-34-24)18-9-10-30-22(11-18)17-5-3-6-17;/h4,7-12,14-17H,3,5-6,13H2,1-2H3,(H,29,35)(H,31,33,34);1H2/t16-;/m1./s1.

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

8-[(2S)-1-[[6-(2-cyclobutyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 504.64 g/mol, XLogP of 5.18, 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-cyclobutyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 157138895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).