(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane

C31H40ClN7O6S — CID 159768391

About (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane

(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane (PubChem CID 159768391) has the molecular formula C31H40ClN7O6S and a molecular weight of 674.22 g/mol. Its IUPAC name is (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane.

Molecular Properties

• Compound Name: (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane
• PubChem CID: 159768391
• Molecular Formula: C31H40ClN7O6S
• Molecular Weight: 674.22 g/mol
• Exact Mass: 673.24
• IUPAC Name: (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane
• SMILES: CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)nc(N3CCOCC3)n2)C1.S
• InChI: InChI=1S/C31H38ClN7O6.H2S/c1-20(40)39-15-22(16-39)34-29-12-26(35-31(36-29)38-8-10-43-11-9-38)27(42)4-3-23(41)17-37-7-6-25-21(14-37)2-5-28(30(25)32)44-18-24-13-33-19-45-24;/h2,5,12-13,19,22-23,41H,3-4,6-11,14-18H2,1H3,(H,34,35,36);1H2/t23-;/m0./s1
• InChIKey: NFUKVSJLPMVFPN-BQAIUKQQSA-N
• XLogP: 2.67
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.22
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane?

The IUPAC name of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane (CID 159768391) is (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane.

What is the SMILES notation for (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane?

The canonical SMILES for (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane is CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4Cl)C3)nc(N3CCOCC3)n2)C1.S.

What is the InChIKey of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane?

The InChIKey is NFUKVSJLPMVFPN-BQAIUKQQSA-N. The full InChI is InChI=1S/C31H38ClN7O6.H2S/c1-20(40)39-15-22(16-39)34-29-12-26(35-31(36-29)38-8-10-43-11-9-38)27(42)4-3-23(41)17-37-7-6-25-21(14-37)2-5-28(30(25)32)44-18-24-13-33-19-45-24;/h2,5,12-13,19,22-23,41H,3-4,6-11,14-18H2,1H3,(H,34,35,36);1H2/t23-;/m0./s1.

What are the key properties of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane?

(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane has a molecular weight of 674.22 g/mol, XLogP of 2.67, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-5-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-4-hydroxypentan-1-one;sulfane is sourced from PubChem (CID 159768391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).