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

C43H56N10O3 — CID 86687301

IUPAC1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-c4cccc(OCCN5CCN(C)CC5)c4)c4ccccc43)cn12
InChIInChI=1S/C43H56N10O3/c1-30-11-8-9-20-51(30)42-47-46-39-19-16-33(29-52(39)42)56-37-18-17-36(34-14-6-7-15-35(34)37)44-41(54)45-40-28-38(43(2,3)4)48-53(40)31-12-10-13-32(27-31)55-26-25-50-23-21-49(5)22-24-50/h6-7,10,12-16,19,27-30,36-37H,8-9,11,17-18,20-26H2,1-5H3,(H2,44,45,54)/t30-,36-,37+/m0/s1
InChIKeyNZLNBANDBWJQCR-TVIAEEBLSA-N
MW760.99 g/mol
LogP6.99
Rot. Bonds10

About 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 86687301) has the molecular formula C43H56N10O3 and a molecular weight of 760.99 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 CID86687301
Molecular FormulaC43H56N10O3
Molecular Weight760.99 g/mol
Exact Mass760.45
IUPAC Name1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-c4cccc(OCCN5CCN(C)CC5)c4)c4ccccc43)cn12
InChIInChI=1S/C43H56N10O3/c1-30-11-8-9-20-51(30)42-47-46-39-19-16-33(29-52(39)42)56-37-18-17-36(34-14-6-7-15-35(34)37)44-41(54)45-40-28-38(43(2,3)4)48-53(40)31-12-10-13-32(27-31)55-26-25-50-23-21-49(5)22-24-50/h6-7,10,12-16,19,27-30,36-37H,8-9,11,17-18,20-26H2,1-5H3,(H2,44,45,54)/t30-,36-,37+/m0/s1
InChIKeyNZLNBANDBWJQCR-TVIAEEBLSA-N
XLogP6.99
TPSA117.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.99
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 86687301) is 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-c4cccc(OCCN5CCN(C)CC5)c4)c4ccccc43)cn12.
What is the InChIKey of 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 NZLNBANDBWJQCR-TVIAEEBLSA-N. The full InChI is InChI=1S/C43H56N10O3/c1-30-11-8-9-20-51(30)42-47-46-39-19-16-33(29-52(39)42)56-37-18-17-36(34-14-6-7-15-35(34)37)44-41(54)45-40-28-38(43(2,3)4)48-53(40)31-12-10-13-32(27-31)55-26-25-50-23-21-49(5)22-24-50/h6-7,10,12-16,19,27-30,36-37H,8-9,11,17-18,20-26H2,1-5H3,(H2,44,45,54)/t30-,36-,37+/m0/s1.
What are the key properties of 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 760.99 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 86687301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).