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

C38H50N8O5 — CID 148713626

IUPAC1-[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
SMILESCOC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN5CCCOCC5)n4)c4ccccc43)cn12
InChIInChI=1S/C38H50N8O5/c1-37(2,3)31-23-32(41-34(40-31)29(47)13-9-18-45-19-10-21-50-22-20-45)42-36(48)39-28-15-16-30(27-12-8-7-11-26(27)28)51-25-14-17-33-43-44-35(46(33)24-25)38(4,5)49-6/h7-8,11-12,14,17,23-24,28,30H,9-10,13,15-16,18-22H2,1-6H3,(H2,39,40,41,42,48)/t28-,30+/m0/s1
InChIKeyNXRQZFSTCPMZBX-MFMCTBQISA-N
MW698.87 g/mol
LogP6.16
Rot. Bonds11

About 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

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 (PubChem CID 148713626) has the molecular formula C38H50N8O5 and a molecular weight of 698.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID148713626
Molecular FormulaC38H50N8O5
Molecular Weight698.87 g/mol
Exact Mass698.39
IUPAC Name1-[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
SMILESCOC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN5CCCOCC5)n4)c4ccccc43)cn12
InChIInChI=1S/C38H50N8O5/c1-37(2,3)31-23-32(41-34(40-31)29(47)13-9-18-45-19-10-21-50-22-20-45)42-36(48)39-28-15-16-30(27-12-8-7-11-26(27)28)51-25-14-17-33-43-44-35(46(33)24-25)38(4,5)49-6/h7-8,11-12,14,17,23-24,28,30H,9-10,13,15-16,18-22H2,1-6H3,(H2,39,40,41,42,48)/t28-,30+/m0/s1
InChIKeyNXRQZFSTCPMZBX-MFMCTBQISA-N
XLogP6.16
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(C)(C)c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nc(C(=O)CCCN5CCCOCC5)n4)c4ccccc43)cn12.
What is the InChIKey of 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?
The InChIKey is NXRQZFSTCPMZBX-MFMCTBQISA-N. The full InChI is InChI=1S/C38H50N8O5/c1-37(2,3)31-23-32(41-34(40-31)29(47)13-9-18-45-19-10-21-50-22-20-45)42-36(48)39-28-15-16-30(27-12-8-7-11-26(27)28)51-25-14-17-33-43-44-35(46(33)24-25)38(4,5)49-6/h7-8,11-12,14,17,23-24,28,30H,9-10,13,15-16,18-22H2,1-6H3,(H2,39,40,41,42,48)/t28-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 698.87 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148713626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).