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

C31H45N7O5S2 — CID 159300597

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

6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane (PubChem CID 159300597) has the molecular formula C31H45N7O5S2 and a molecular weight of 659.88 g/mol. Its IUPAC name is 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane.

Molecular Properties

• Compound Name: 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane
• PubChem CID: 159300597
• Molecular Formula: C31H45N7O5S2
• Molecular Weight: 659.88 g/mol
• Exact Mass: 659.29
• IUPAC Name: 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane
• SMILES: C.Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(NC3CC(C(=O)N4CCC4)C3)ncn1)C2.S.S
• InChI: InChI=1S/C30H37N7O5.CH4.2H2S/c1-19-25-5-8-36(14-20(25)3-4-27(19)41-16-24-13-31-18-42-24)15-23(38)12-32-29(39)26-11-28(34-17-33-26)35-22-9-21(10-22)30(40)37-6-2-7-37;;;/h3-4,11,13,17-18,21-23,38H,2,5-10,12,14-16H2,1H3,(H,32,39)(H,33,34,35);1H4;2*1H2/t21?,22?,23-;;;/m0.../s1
• InChIKey: LBGZSGYDXDMOCU-PJMWNIHGSA-N
• XLogP: 2.79
• TPSA: 145.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.88
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane (CID 159300597) is 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane.

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

The canonical SMILES for 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane is C.Cc1c(OCc2cnco2)ccc2c1CCN(C[C@@H](O)CNC(=O)c1cc(NC3CC(C(=O)N4CCC4)C3)ncn1)C2.S.S.

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

The InChIKey is LBGZSGYDXDMOCU-PJMWNIHGSA-N. The full InChI is InChI=1S/C30H37N7O5.CH4.2H2S/c1-19-25-5-8-36(14-20(25)3-4-27(19)41-16-24-13-31-18-42-24)15-23(38)12-32-29(39)26-11-28(34-17-33-26)35-22-9-21(10-22)30(40)37-6-2-7-37;;;/h3-4,11,13,17-18,21-23,38H,2,5-10,12,14-16H2,1H3,(H,32,39)(H,33,34,35);1H4;2*1H2/t21?,22?,23-;;;/m0.../s1.

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

6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane has a molecular weight of 659.88 g/mol, XLogP of 2.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(azetidine-1-carbonyl)cyclobutyl]amino]-N-[(2S)-2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide;methane;sulfane is sourced from PubChem (CID 159300597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).