1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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

C37H52N10O2 — CID 86687220

IUPAC1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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)nn4CCN4CCN(C)CC4)c4ccccc43)cn12
InChIInChI=1S/C37H52N10O2/c1-26-10-8-9-17-45(26)36-41-40-33-16-13-27(25-46(33)36)49-31-15-14-30(28-11-6-7-12-29(28)31)38-35(48)39-34-24-32(37(2,3)4)42-47(34)23-22-44-20-18-43(5)19-21-44/h6-7,11-13,16,24-26,30-31H,8-10,14-15,17-23H2,1-5H3,(H2,38,39,48)/t26-,30-,31+/m0/s1
InChIKeyWFIZTUSHTIAVTC-HOSFBAFGSA-N
MW668.89 g/mol
LogP5.63
Rot. Bonds8

About 1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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 86687220) has the molecular formula C37H52N10O2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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 CID86687220
Molecular FormulaC37H52N10O2
Molecular Weight668.89 g/mol
Exact Mass668.43
IUPAC Name1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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)nn4CCN4CCN(C)CC4)c4ccccc43)cn12
InChIInChI=1S/C37H52N10O2/c1-26-10-8-9-17-45(26)36-41-40-33-16-13-27(25-46(33)36)49-31-15-14-30(28-11-6-7-12-29(28)31)38-35(48)39-34-24-32(37(2,3)4)42-47(34)23-22-44-20-18-43(5)19-21-44/h6-7,11-13,16,24-26,30-31H,8-10,14-15,17-23H2,1-5H3,(H2,38,39,48)/t26-,30-,31+/m0/s1
InChIKeyWFIZTUSHTIAVTC-HOSFBAFGSA-N
XLogP5.63
TPSA108.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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 86687220) is 1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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)nn4CCN4CCN(C)CC4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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 WFIZTUSHTIAVTC-HOSFBAFGSA-N. The full InChI is InChI=1S/C37H52N10O2/c1-26-10-8-9-17-45(26)36-41-40-33-16-13-27(25-46(33)36)49-31-15-14-30(28-11-6-7-12-29(28)31)38-35(48)39-34-24-32(37(2,3)4)42-47(34)23-22-44-20-18-43(5)19-21-44/h6-7,11-13,16,24-26,30-31H,8-10,14-15,17-23H2,1-5H3,(H2,38,39,48)/t26-,30-,31+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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 668.89 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[2-(4-methylpiperazin-1-yl)ethyl]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 86687220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).