6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane

C26H34N6O4S — CID 158955583

About 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane

6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane (PubChem CID 158955583) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane.

Molecular Properties

• Compound Name: 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane
• PubChem CID: 158955583
• Molecular Formula: C26H34N6O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.24
• IUPAC Name: 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane
• SMILES: Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(NC3CCC3)ncn1)C2.S
• InChI: InChI=1S/C26H32N6O4.H2S/c1-17-22-7-8-32(12-18(22)5-6-24(17)35-14-21-11-27-16-36-21)13-20(33)10-28-26(34)23-9-25(30-15-29-23)31-19-3-2-4-19;/h5-6,9,11,15-16,19-20,33H,2-4,7-8,10,12-14H2,1H3,(H,28,34)(H,29,30,31);1H2/t20-;/m0./s1
• InChIKey: JLYRNCMYMYFUAP-BDQAORGHSA-N
• XLogP: 2.58
• TPSA: 125.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane?

The IUPAC name of 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane (CID 158955583) is 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane.

What is the SMILES notation for 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane?

The canonical SMILES for 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane is Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(NC3CCC3)ncn1)C2.S.

What is the InChIKey of 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane?

The InChIKey is JLYRNCMYMYFUAP-BDQAORGHSA-N. The full InChI is InChI=1S/C26H32N6O4.H2S/c1-17-22-7-8-32(12-18(22)5-6-24(17)35-14-21-11-27-16-36-21)13-20(33)10-28-26(34)23-9-25(30-15-29-23)31-19-3-2-4-19;/h5-6,9,11,15-16,19-20,33H,2-4,7-8,10,12-14H2,1H3,(H,28,34)(H,29,30,31);1H2/t20-;/m0./s1.

What are the key properties of 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane?

6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane has a molecular weight of 526.66 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;sulfane is sourced from PubChem (CID 158955583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).