1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride

C36H51ClN10O2 — CID 90646926

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride (PubChem CID 90646926) has the molecular formula C36H51ClN10O2 and a molecular weight of 691.33 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride
• PubChem CID: 90646926
• Molecular Formula: C36H51ClN10O2
• Molecular Weight: 691.33 g/mol
• Exact Mass: 690.39
• IUPAC Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride
• SMILES: CN1CCN(CC2CCN(c3nnc4ccc(O[C@@H]5CC[C@H](NC(=O)Nc6cc(C(C)(C)C)nn6C)c6ccccc65)cn34)CC2)CC1.Cl
• InChI: InChI=1S/C36H50N10O2.ClH/c1-36(2,3)31-22-33(43(5)41-31)38-34(47)37-29-11-12-30(28-9-7-6-8-27(28)29)48-26-10-13-32-39-40-35(46(32)24-26)45-16-14-25(15-17-45)23-44-20-18-42(4)19-21-44;/h6-10,13,22,24-25,29-30H,11-12,14-21,23H2,1-5H3,(H2,37,38,47);1H/t29-,30+;/m0./s1
• InChIKey: CBSOGROGJNXBBP-XCCPJCIBSA-N
• XLogP: 5.42
• TPSA: 108.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.33
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride?

The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride (CID 90646926) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride.

What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride?

The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride is CN1CCN(CC2CCN(c3nnc4ccc(O[C@@H]5CC[C@H](NC(=O)Nc6cc(C(C)(C)C)nn6C)c6ccccc65)cn34)CC2)CC1.Cl.

What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride?

The InChIKey is CBSOGROGJNXBBP-XCCPJCIBSA-N. The full InChI is InChI=1S/C36H50N10O2.ClH/c1-36(2,3)31-22-33(43(5)41-31)38-34(47)37-29-11-12-30(28-9-7-6-8-27(28)29)48-26-10-13-32-39-40-35(46(32)24-26)45-16-14-25(15-17-45)23-44-20-18-42(4)19-21-44;/h6-10,13,22,24-25,29-30H,11-12,14-21,23H2,1-5H3,(H2,37,38,47);1H/t29-,30+;/m0./s1.

What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride?

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride has a molecular weight of 691.33 g/mol, XLogP of 5.42, 7 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-methylpyrazol-5-yl)-3-[(1S,4R)-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea;hydrochloride is sourced from PubChem (CID 90646926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).