8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

C26H28N6O2S — CID 159489044

About 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 159489044) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 159489044
• Molecular Formula: C26H28N6O2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.20
• IUPAC Name: 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc5c(c4)CCCO5)ncn3)cccc12.S
• InChI: InChI=1S/C26H26N6O2.H2S/c1-16(19-6-3-7-20-21(25(33)27-2)8-9-28-24(19)20)13-29-23-12-22(31-15-32-23)18-11-17-5-4-10-34-26(17)30-14-18;/h3,6-9,11-12,14-16H,4-5,10,13H2,1-2H3,(H,27,33)(H,29,31,32);1H2/t16-;/m1./s1
• InChIKey: LXYJMXOTZVJBFA-PKLMIRHRSA-N
• XLogP: 4.10
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The IUPAC name of 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (CID 159489044) is 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

What is the SMILES notation for 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The canonical SMILES for 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc5c(c4)CCCO5)ncn3)cccc12.S.

What is the InChIKey of 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The InChIKey is LXYJMXOTZVJBFA-PKLMIRHRSA-N. The full InChI is InChI=1S/C26H26N6O2.H2S/c1-16(19-6-3-7-20-21(25(33)27-2)8-9-28-24(19)20)13-29-23-12-22(31-15-32-23)18-11-17-5-4-10-34-26(17)30-14-18;/h3,6-9,11-12,14-16H,4-5,10,13H2,1-2H3,(H,27,33)(H,29,31,32);1H2/t16-;/m1./s1.

What are the key properties of 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 488.62 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 159489044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).