6-[[4-[acetyl(methyl)amino]cyclohexyl]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

C31H41N7O5 — CID 157400889

About 6-[[4-[acetyl(methyl)amino]cyclohexyl]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

6-[[4-[acetyl(methyl)amino]cyclohexyl]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 (PubChem CID 157400889) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 6-[[4-[acetyl(methyl)amino]cyclohexyl]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.

Molecular Properties

• Compound Name: 6-[[4-[acetyl(methyl)amino]cyclohexyl]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
• PubChem CID: 157400889
• Molecular Formula: C31H41N7O5
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.32
• IUPAC Name: 6-[[4-[acetyl(methyl)amino]cyclohexyl]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
• SMILES: CC(=O)N(C)C1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4C)C3)ncn2)CC1
• InChI: InChI=1S/C31H41N7O5/c1-20-27-10-11-38(15-22(27)4-9-29(20)42-17-26-14-32-19-43-26)16-25(40)13-33-31(41)28-12-30(35-18-34-28)36-23-5-7-24(8-6-23)37(3)21(2)39/h4,9,12,14,18-19,23-25,40H,5-8,10-11,13,15-17H2,1-3H3,(H,33,41)(H,34,35,36)/t23?,24?,25-/m0/s1
• InChIKey: BNDKOJQVRJPSBX-STEQJIOHSA-N
• XLogP: 2.70
• TPSA: 145.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[acetyl(methyl)amino]cyclohexyl]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?

The IUPAC name of 6-[[4-[acetyl(methyl)amino]cyclohexyl]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 (CID 157400889) is 6-[[4-[acetyl(methyl)amino]cyclohexyl]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.

What is the SMILES notation for 6-[[4-[acetyl(methyl)amino]cyclohexyl]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?

The canonical SMILES for 6-[[4-[acetyl(methyl)amino]cyclohexyl]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 is CC(=O)N(C)C1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4c(ccc(OCc5cnco5)c4C)C3)ncn2)CC1.

What is the InChIKey of 6-[[4-[acetyl(methyl)amino]cyclohexyl]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?

The InChIKey is BNDKOJQVRJPSBX-STEQJIOHSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-20-27-10-11-38(15-22(27)4-9-29(20)42-17-26-14-32-19-43-26)16-25(40)13-33-31(41)28-12-30(35-18-34-28)36-23-5-7-24(8-6-23)37(3)21(2)39/h4,9,12,14,18-19,23-25,40H,5-8,10-11,13,15-17H2,1-3H3,(H,33,41)(H,34,35,36)/t23?,24?,25-/m0/s1.

What are the key properties of 6-[[4-[acetyl(methyl)amino]cyclohexyl]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?

6-[[4-[acetyl(methyl)amino]cyclohexyl]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 has a molecular weight of 591.71 g/mol, XLogP of 2.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[acetyl(methyl)amino]cyclohexyl]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 is sourced from PubChem (CID 157400889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).