1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C40H54N8O3 — CID 146799810

About 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 146799810) has the molecular formula C40H54N8O3 and a molecular weight of 694.93 g/mol. Its IUPAC name is 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 146799810
• Molecular Formula: C40H54N8O3
• Molecular Weight: 694.93 g/mol
• Exact Mass: 694.43
• IUPAC Name: 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: CN(C)C1(CCC(=O)c2nc(NC(=O)N[C@H]3CC[C@@H](Oc4ccc5nnc(C(C)(C)C)n5c4)c4ccccc43)cc(C(C)(C)C)n2)CCCCC1
• InChI: InChI=1S/C40H54N8O3/c1-38(2,3)32-24-33(43-35(42-32)30(49)20-23-40(47(7)8)21-12-9-13-22-40)44-37(50)41-29-17-18-31(28-15-11-10-14-27(28)29)51-26-16-19-34-45-46-36(39(4,5)6)48(34)25-26/h10-11,14-16,19,24-25,29,31H,9,12-13,17-18,20-23H2,1-8H3,(H2,41,42,43,44,50)/t29-,31+/m0/s1
• InChIKey: RXRDTLYQCNJPFA-IGYGKHONSA-N
• XLogP: 8.12
• TPSA: 126.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.93
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 146799810) is 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CN(C)C1(CCC(=O)c2nc(NC(=O)N[C@H]3CC[C@@H](Oc4ccc5nnc(C(C)(C)C)n5c4)c4ccccc43)cc(C(C)(C)C)n2)CCCCC1.

What is the InChIKey of 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is RXRDTLYQCNJPFA-IGYGKHONSA-N. The full InChI is InChI=1S/C40H54N8O3/c1-38(2,3)32-24-33(43-35(42-32)30(49)20-23-40(47(7)8)21-12-9-13-22-40)44-37(50)41-29-17-18-31(28-15-11-10-14-27(28)29)51-26-16-19-34-45-46-36(39(4,5)6)48(34)25-26/h10-11,14-16,19,24-25,29,31H,9,12-13,17-18,20-23H2,1-8H3,(H2,41,42,43,44,50)/t29-,31+/m0/s1.

What are the key properties of 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 694.93 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-tert-butyl-2-[3-[1-(dimethylamino)cyclohexyl]propanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 146799810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).