8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

C24H27N7O2S — CID 158899251

About 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane

8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (PubChem CID 158899251) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• PubChem CID: 158899251
• Molecular Formula: C24H27N7O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.19
• IUPAC Name: 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N)c(CO)c4)ncn3)cccc12.S
• InChI: InChI=1S/C24H25N7O2.H2S/c1-14(17-4-3-5-18-19(24(33)26-2)6-7-27-22(17)18)10-28-21-9-20(30-13-31-21)15-8-16(12-32)23(25)29-11-15;/h3-9,11,13-14,32H,10,12H2,1-2H3,(H2,25,29)(H,26,33)(H,28,30,31);1H2/t14-;/m1./s1
• InChIKey: JFFLGLKSJUREFW-PFEQFJNWSA-N
• XLogP: 2.85
• TPSA: 138.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane (CID 158899251) is 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane.

What is the SMILES notation for 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane?

The canonical SMILES for 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(N)c(CO)c4)ncn3)cccc12.S.

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

The InChIKey is JFFLGLKSJUREFW-PFEQFJNWSA-N. The full InChI is InChI=1S/C24H25N7O2.H2S/c1-14(17-4-3-5-18-19(24(33)26-2)6-7-27-22(17)18)10-28-21-9-20(30-13-31-21)15-8-16(12-32)23(25)29-11-15;/h3-9,11,13-14,32H,10,12H2,1-2H3,(H2,25,29)(H,26,33)(H,28,30,31);1H2/t14-;/m1./s1.

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

8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane has a molecular weight of 477.59 g/mol, XLogP of 2.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane is sourced from PubChem (CID 158899251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).