4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide

C36H48N10O5 — CID 137354647

About 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide

4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide (PubChem CID 137354647) has the molecular formula C36H48N10O5 and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
• PubChem CID: 137354647
• Molecular Formula: C36H48N10O5
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.38
• IUPAC Name: 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide
• SMILES: CN(CCO)CCNC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5COCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)n1
• InChI: InChI=1S/C36H48N10O5/c1-36(2,3)29-20-30(40-32(39-29)34(48)37-14-15-44(4)16-18-47)41-35(49)38-26-11-12-28(25-9-7-6-8-24(25)26)51-23-10-13-31-42-43-33(46(31)21-23)27-22-50-19-17-45(27)5/h6-10,13,20-21,26-28,47H,11-12,14-19,22H2,1-5H3,(H,37,48)(H2,38,39,40,41,49)/t26-,27-,28+/m0/s1
• InChIKey: KETKJCCNSZLJIH-HZFUHODCSA-N
• XLogP: 3.25
• TPSA: 171.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide (CID 137354647) is 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide.

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

The canonical SMILES for 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide is CN(CCO)CCNC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc([C@@H]5COCCN5C)n4c3)c3ccccc32)cc(C(C)(C)C)n1.

What is the InChIKey of 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide?

The InChIKey is KETKJCCNSZLJIH-HZFUHODCSA-N. The full InChI is InChI=1S/C36H48N10O5/c1-36(2,3)29-20-30(40-32(39-29)34(48)37-14-15-44(4)16-18-47)41-35(49)38-26-11-12-28(25-9-7-6-8-24(25)26)51-23-10-13-31-42-43-33(46(31)21-23)27-22-50-19-17-45(27)5/h6-10,13,20-21,26-28,47H,11-12,14-19,22H2,1-5H3,(H,37,48)(H2,38,39,40,41,49)/t26-,27-,28+/m0/s1.

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

4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide has a molecular weight of 700.84 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-[[(1S,4R)-4-[[3-[(3R)-4-methylmorpholin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxamide is sourced from PubChem (CID 137354647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).