2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C37H50N8O4 — CID 139351384

IUPAC2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCC(C)(C)c1cc(NCC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)nc(COCCN2CCOCC2)n1
InChIInChI=1S/C37H50N8O4/c1-36(2,3)30-21-31(41-32(40-30)24-48-20-17-44-15-18-47-19-16-44)38-22-34(46)39-28-12-13-29(27-10-8-7-9-26(27)28)49-25-11-14-33-42-43-35(37(4,5)6)45(33)23-25/h7-11,14,21,23,28-29H,12-13,15-20,22,24H2,1-6H3,(H,39,46)(H,38,40,41)/t28-,29+/m0/s1
InChIKeyFPTGMMDNRLCEPG-URLMMPGGSA-N
MW670.86 g/mol
LogP5.15
Rot. Bonds11

About 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 139351384) has the molecular formula C37H50N8O4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID139351384
Molecular FormulaC37H50N8O4
Molecular Weight670.86 g/mol
Exact Mass670.40
IUPAC Name2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESCC(C)(C)c1cc(NCC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)nc(COCCN2CCOCC2)n1
InChIInChI=1S/C37H50N8O4/c1-36(2,3)30-21-31(41-32(40-30)24-48-20-17-44-15-18-47-19-16-44)38-22-34(46)39-28-12-13-29(27-10-8-7-9-26(27)28)49-25-11-14-33-42-43-35(37(4,5)6)45(33)23-25/h7-11,14,21,23,28-29H,12-13,15-20,22,24H2,1-6H3,(H,39,46)(H,38,40,41)/t28-,29+/m0/s1
InChIKeyFPTGMMDNRLCEPG-URLMMPGGSA-N
XLogP5.15
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.86
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide with MolForge

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Related Compounds

1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 148713626
1-[6-tert-butyl-2-(5-morpholin-4-ylpentanoyl)pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(2-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 159629325
1-[6-tert-butyl-2-[4-(1,4-oxazepan-4-yl)butanoyl]pyrimidin-4-yl]-3-[(1S,4R)-4-[[3-(1-methoxy-2-methylpropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 147243643
[4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidin-2-yl]methyl methanesulfonate
CID 137354592
4-tert-butyl-6-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrimidine-2-carboxamide
CID 137354273
4-tert-butyl-6-[[(1S,4R)-4-[(3-tert-butyl-[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 137354300
6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]pyridine-2-carboxamide
CID 137354380
1-[6-tert-butyl-2-(3,3-difluoroazetidine-1-carbonyl)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 137354277
1-[6-tert-butyl-2-(4-methyl-1,4-diazepane-1-carbonyl)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 137354231
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]-4-methylpentanoyl]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 159216162
ethyl 6-tert-butyl-4-[[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyridine-2-carboxylate
CID 139351411
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]butanoyl]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 157317205

Frequently Asked Questions

What is the IUPAC name of 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 139351384) is 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is CC(C)(C)c1cc(NCC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)nc(COCCN2CCOCC2)n1.
What is the InChIKey of 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is FPTGMMDNRLCEPG-URLMMPGGSA-N. The full InChI is InChI=1S/C37H50N8O4/c1-36(2,3)30-21-31(41-32(40-30)24-48-20-17-44-15-18-47-19-16-44)38-22-34(46)39-28-12-13-29(27-10-8-7-9-26(27)28)49-25-11-14-33-42-43-35(37(4,5)6)45(33)23-25/h7-11,14,21,23,28-29H,12-13,15-20,22,24H2,1-6H3,(H,39,46)(H,38,40,41)/t28-,29+/m0/s1.
What are the key properties of 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 670.86 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-tert-butyl-2-(2-morpholin-4-ylethoxymethyl)pyrimidin-4-yl]amino]-N-[(1S,4R)-4-[(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 139351384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).