4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide

C36H50N10O3 — CID 137354217

About 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide

4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide (PubChem CID 137354217) has the molecular formula C36H50N10O3 and a molecular weight of 670.86 g/mol. Its IUPAC name is 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide
• PubChem CID: 137354217
• Molecular Formula: C36H50N10O3
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.41
• IUPAC Name: 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide
• SMILES: CCN(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)NCC(C)(C)N(C)C)n4)c4ccccc43)cn12
• InChI: InChI=1S/C36H50N10O3/c1-10-45(11-2)34-43-42-30-19-16-23(21-46(30)34)49-27-18-17-26(24-14-12-13-15-25(24)27)38-33(48)41-29-20-28(35(3,4)5)39-31(40-29)32(47)37-22-36(6,7)44(8)9/h12-16,19-21,26-27H,10-11,17-18,22H2,1-9H3,(H,37,47)(H2,38,39,40,41,48)/t26-,27+/m0/s1
• InChIKey: RZDDSHYVCSQZEL-RRPNLBNLSA-N
• XLogP: 5.51
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide?

The IUPAC name of 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide (CID 137354217) is 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide.

What is the SMILES notation for 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide?

The canonical SMILES for 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide is CCN(CC)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)NCC(C)(C)N(C)C)n4)c4ccccc43)cn12.

What is the InChIKey of 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide?

The InChIKey is RZDDSHYVCSQZEL-RRPNLBNLSA-N. The full InChI is InChI=1S/C36H50N10O3/c1-10-45(11-2)34-43-42-30-19-16-23(21-46(30)34)49-27-18-17-26(24-14-12-13-15-25(24)27)38-33(48)41-29-20-28(35(3,4)5)39-31(40-29)32(47)37-22-36(6,7)44(8)9/h12-16,19-21,26-27H,10-11,17-18,22H2,1-9H3,(H,37,47)(H2,38,39,40,41,48)/t26-,27+/m0/s1.

What are the key properties of 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide?

4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide has a molecular weight of 670.86 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-6-[[(1S,4R)-4-[[3-(diethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 137354217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).