1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C38H49N11O3 — CID 86345862

IUPAC1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnnc(OCCN(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C38H49N11O3/c1-25-11-9-10-18-47(25)37-44-42-33-17-14-27(24-48(33)37)52-31-16-15-30(28-12-7-8-13-29(28)31)40-36(50)41-34-22-32(38(2,3)4)45-49(34)26-21-35(43-39-23-26)51-20-19-46(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,40,41,50)/t25-,30-,31+/m0/s1
InChIKeyJUBULNBXYJRKTJ-LGXAAPQCSA-N
MW707.88 g/mol
LogP6.10
Rot. Bonds10

About 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 86345862) has the molecular formula C38H49N11O3 and a molecular weight of 707.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID86345862
Molecular FormulaC38H49N11O3
Molecular Weight707.88 g/mol
Exact Mass707.40
IUPAC Name1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESC[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnnc(OCCN(C)C)c4)c4ccccc43)cn12
InChIInChI=1S/C38H49N11O3/c1-25-11-9-10-18-47(25)37-44-42-33-17-14-27(24-48(33)37)52-31-16-15-30(28-12-7-8-13-29(28)31)40-36(50)41-34-22-32(38(2,3)4)45-49(34)26-21-35(43-39-23-26)51-20-19-46(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,40,41,50)/t25-,30-,31+/m0/s1
InChIKeyJUBULNBXYJRKTJ-LGXAAPQCSA-N
XLogP6.10
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-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-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-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-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 86345862) is 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-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-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-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-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is C[C@H]1CCCCN1c1nnc2ccc(O[C@@H]3CC[C@H](NC(=O)Nc4cc(C(C)(C)C)nn4-c4cnnc(OCCN(C)C)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is JUBULNBXYJRKTJ-LGXAAPQCSA-N. The full InChI is InChI=1S/C38H49N11O3/c1-25-11-9-10-18-47(25)37-44-42-33-17-14-27(24-48(33)37)52-31-16-15-30(28-12-7-8-13-29(28)31)40-36(50)41-34-22-32(38(2,3)4)45-49(34)26-21-35(43-39-23-26)51-20-19-46(5)6/h7-8,12-14,17,21-25,30-31H,9-11,15-16,18-20H2,1-6H3,(H2,40,41,50)/t25-,30-,31+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-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 707.88 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[6-[2-(dimethylamino)ethoxy]pyridazin-4-yl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-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 86345862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).