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

C27H31N7O2S — CID 160831818

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

N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (PubChem CID 160831818) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• PubChem CID: 160831818
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
• SMILES: CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cncc(N5CCOCC5)c4)ncn3)cccc12.S
• InChI: InChI=1S/C27H29N7O2.H2S/c1-18(21-4-3-5-22-23(27(35)28-2)6-7-30-26(21)22)14-31-25-13-24(32-17-33-25)19-12-20(16-29-15-19)34-8-10-36-11-9-34;/h3-7,12-13,15-18H,8-11,14H2,1-2H3,(H,28,35)(H,31,32,33);1H2/t18-;/m1./s1
• InChIKey: SGWXZQCDUGOVOJ-GMUIIQOCSA-N
• XLogP: 3.61
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane (CID 160831818) is N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane.

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

The canonical SMILES for N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cncc(N5CCOCC5)c4)ncn3)cccc12.S.

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

The InChIKey is SGWXZQCDUGOVOJ-GMUIIQOCSA-N. The full InChI is InChI=1S/C27H29N7O2.H2S/c1-18(21-4-3-5-22-23(27(35)28-2)6-7-30-26(21)22)14-31-25-13-24(32-17-33-25)19-12-20(16-29-15-19)34-8-10-36-11-9-34;/h3-7,12-13,15-18H,8-11,14H2,1-2H3,(H,28,35)(H,31,32,33);1H2/t18-;/m1./s1.

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

N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane has a molecular weight of 517.66 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-8-[(2S)-1-[[6-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane is sourced from PubChem (CID 160831818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).