(4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane

C32H44N6O5S — CID 159354540

About (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane

(4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane (PubChem CID 159354540) has the molecular formula C32H44N6O5S and a molecular weight of 624.81 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane.

Molecular Properties

• Compound Name: (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane
• PubChem CID: 159354540
• Molecular Formula: C32H44N6O5S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.31
• IUPAC Name: (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CCC(=O)c1cc(NC3CCN(C(=O)C(C)C)CC3)ncn1)C2.S
• InChI: InChI=1S/C32H42N6O5.H2S/c1-21(2)32(41)38-12-8-24(9-13-38)36-31-14-28(34-19-35-31)29(40)6-5-25(39)17-37-11-10-27-22(3)30(7-4-23(27)16-37)42-18-26-15-33-20-43-26;/h4,7,14-15,19-21,24-25,39H,5-6,8-13,16-18H2,1-3H3,(H,34,35,36);1H2/t25-;/m0./s1
• InChIKey: LHTJPAHROPKQPG-UQIIZPHYSA-N
• XLogP: 3.91
• TPSA: 133.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane?

The IUPAC name of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane (CID 159354540) is (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane.

What is the SMILES notation for (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane?

The canonical SMILES for (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CCC(=O)c1cc(NC3CCN(C(=O)C(C)C)CC3)ncn1)C2.S.

What is the InChIKey of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane?

The InChIKey is LHTJPAHROPKQPG-UQIIZPHYSA-N. The full InChI is InChI=1S/C32H42N6O5.H2S/c1-21(2)32(41)38-12-8-24(9-13-38)36-31-14-28(34-19-35-31)29(40)6-5-25(39)17-37-11-10-27-22(3)30(7-4-23(27)16-37)42-18-26-15-33-20-43-26;/h4,7,14-15,19-21,24-25,39H,5-6,8-13,16-18H2,1-3H3,(H,34,35,36);1H2/t25-;/m0./s1.

What are the key properties of (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane?

(4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane has a molecular weight of 624.81 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-hydroxy-5-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[6-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]pyrimidin-4-yl]pentan-1-one;sulfane is sourced from PubChem (CID 159354540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).