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

C36H48N8O3 — CID 157317205

IUPAC1-[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
SMILESCCN(C)CCCC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C36H48N8O3/c1-9-43(8)20-12-15-27(45)32-38-29(35(2,3)4)21-30(39-32)40-34(46)37-26-17-18-28(25-14-11-10-13-24(25)26)47-23-16-19-31-41-42-33(36(5,6)7)44(31)22-23/h10-11,13-14,16,19,21-22,26,28H,9,12,15,17-18,20H2,1-8H3,(H2,37,38,39,40,46)/t26-,28+/m0/s1
InChIKeyBDSYNZIPWHOLPB-XTEPFMGCSA-N
MW640.83 g/mol
LogP6.81
Rot. Bonds10

About 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

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 (PubChem CID 157317205) has the molecular formula C36H48N8O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID157317205
Molecular FormulaC36H48N8O3
Molecular Weight640.83 g/mol
Exact Mass640.38
IUPAC Name1-[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
SMILESCCN(C)CCCC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C36H48N8O3/c1-9-43(8)20-12-15-27(45)32-38-29(35(2,3)4)21-30(39-32)40-34(46)37-26-17-18-28(25-14-11-10-13-24(25)26)47-23-16-19-31-41-42-33(36(5,6)7)44(31)22-23/h10-11,13-14,16,19,21-22,26,28H,9,12,15,17-18,20H2,1-8H3,(H2,37,38,39,40,46)/t26-,28+/m0/s1
InChIKeyBDSYNZIPWHOLPB-XTEPFMGCSA-N
XLogP6.81
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
1-[6-tert-butyl-2-[4-[ethyl(methyl)amino]-4-methylpentanoyl]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 146725896
1-[6-tert-butyl-2-[4-(dimethylamino)-4-ethylhexanoyl]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 149139689
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
1-[4-tert-butyl-6-[4-[2-hydroxyethyl(methyl)amino]butanoyl]-2-pyridinyl]-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 157092285
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-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
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
1-[2-[4-[bis(2-methoxyethyl)amino]butanoyl]-6-tert-butylpyrimidin-4-yl]-3-[(1S,4R)-4-[(3-pentan-3-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 162192597
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C)CCCC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)n1.
What is the InChIKey of 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?
The InChIKey is BDSYNZIPWHOLPB-XTEPFMGCSA-N. The full InChI is InChI=1S/C36H48N8O3/c1-9-43(8)20-12-15-27(45)32-38-29(35(2,3)4)21-30(39-32)40-34(46)37-26-17-18-28(25-14-11-10-13-24(25)26)47-23-16-19-31-41-42-33(36(5,6)7)44(31)22-23/h10-11,13-14,16,19,21-22,26,28H,9,12,15,17-18,20H2,1-8H3,(H2,37,38,39,40,46)/t26-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.83 g/mol, XLogP of 6.81, 10 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-[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 is sourced from PubChem (CID 157317205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).