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

C38H52N8O3 — CID 159216162

IUPAC1-[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
SMILESCCN(C)C(C)(C)CCC(=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/C38H52N8O3/c1-11-45(10)38(8,9)21-20-28(47)33-40-30(36(2,3)4)22-31(41-33)42-35(48)39-27-17-18-29(26-15-13-12-14-25(26)27)49-24-16-19-32-43-44-34(37(5,6)7)46(32)23-24/h12-16,19,22-23,27,29H,11,17-18,20-21H2,1-10H3,(H2,39,40,41,42,48)/t27-,29+/m0/s1
InChIKeyKRCCEHUZLXVEJR-LMSSTIIKSA-N
MW668.89 g/mol
LogP7.58
Rot. Bonds10

About 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

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 (PubChem CID 159216162) has the molecular formula C38H52N8O3 and a molecular weight of 668.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159216162
Molecular FormulaC38H52N8O3
Molecular Weight668.89 g/mol
Exact Mass668.42
IUPAC Name1-[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
SMILESCCN(C)C(C)(C)CCC(=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/C38H52N8O3/c1-11-45(10)38(8,9)21-20-28(47)33-40-30(36(2,3)4)22-31(41-33)42-35(48)39-27-17-18-29(26-15-13-12-14-25(26)27)49-24-16-19-32-43-44-34(37(5,6)7)46(32)23-24/h12-16,19,22-23,27,29H,11,17-18,20-21H2,1-10H3,(H2,39,40,41,42,48)/t27-,29+/m0/s1
InChIKeyKRCCEHUZLXVEJR-LMSSTIIKSA-N
XLogP7.58
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C)C(C)(C)CCC(=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]-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?
The InChIKey is KRCCEHUZLXVEJR-LMSSTIIKSA-N. The full InChI is InChI=1S/C38H52N8O3/c1-11-45(10)38(8,9)21-20-28(47)33-40-30(36(2,3)4)22-31(41-33)42-35(48)39-27-17-18-29(26-15-13-12-14-25(26)27)49-24-16-19-32-43-44-34(37(5,6)7)46(32)23-24/h12-16,19,22-23,27,29H,11,17-18,20-21H2,1-10H3,(H2,39,40,41,42,48)/t27-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.89 g/mol, XLogP of 7.58, 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]-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 is sourced from PubChem (CID 159216162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).