ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate

C33H41N7O5 — CID 137355097

IUPACethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)OCC)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C33H41N7O5/c1-8-43-29(41)28-35-25(32(3,4)5)18-26(36-28)37-31(42)34-23-15-16-24(22-13-11-10-12-21(22)23)45-20-14-17-27-38-39-30(40(27)19-20)33(6,7)44-9-2/h10-14,17-19,23-24H,8-9,15-16H2,1-7H3,(H2,34,35,36,37,42)/t23-,24+/m0/s1
InChIKeyNKMOLDJFQFRNOF-BJKOFHAPSA-N
MW615.74 g/mol
LogP6.04
Rot. Bonds9

About ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate

ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate (PubChem CID 137355097) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate
PubChem CID137355097
Molecular FormulaC33H41N7O5
Molecular Weight615.74 g/mol
Exact Mass615.32
IUPAC Nameethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)OCC)n4c3)c3ccccc32)cc(C(C)(C)C)n1
InChIInChI=1S/C33H41N7O5/c1-8-43-29(41)28-35-25(32(3,4)5)18-26(36-28)37-31(42)34-23-15-16-24(22-13-11-10-12-21(22)23)45-20-14-17-27-38-39-30(40(27)19-20)33(6,7)44-9-2/h10-14,17-19,23-24H,8-9,15-16H2,1-7H3,(H2,34,35,36,37,42)/t23-,24+/m0/s1
InChIKeyNKMOLDJFQFRNOF-BJKOFHAPSA-N
XLogP6.04
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl 6-tert-butyl-4-[[(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]pyridine-2-carboxylate
CID 139351410
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
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-[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-(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-[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
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-[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
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-[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
[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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate (CID 137355097) is ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate is CCOC(=O)c1nc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)OCC)n4c3)c3ccccc32)cc(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate?
The InChIKey is NKMOLDJFQFRNOF-BJKOFHAPSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-8-43-29(41)28-35-25(32(3,4)5)18-26(36-28)37-31(42)34-23-15-16-24(22-13-11-10-12-21(22)23)45-20-14-17-27-38-39-30(40(27)19-20)33(6,7)44-9-2/h10-14,17-19,23-24H,8-9,15-16H2,1-7H3,(H2,34,35,36,37,42)/t23-,24+/m0/s1.
What are the key properties of ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate?
ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate has a molecular weight of 615.74 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-6-[[(1S,4R)-4-[[3-(2-ethoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]pyrimidine-2-carboxylate is sourced from PubChem (CID 137355097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).