[4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol

C34H41N7O2 — CID 123888359

About [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol

[4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol (PubChem CID 123888359) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol
• PubChem CID: 123888359
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol
• SMILES: CC(C)c1nnc2ccc(OC3CCC(NCNc4cc(C(C)(C)C)nn4-c4ccc(CO)cc4)c4ccccc43)cn12
• InChI: InChI=1S/C34H41N7O2/c1-22(2)33-38-37-31-17-14-25(19-40(31)33)43-29-16-15-28(26-8-6-7-9-27(26)29)35-21-36-32-18-30(34(3,4)5)39-41(32)24-12-10-23(20-42)11-13-24/h6-14,17-19,22,28-29,35-36,42H,15-16,20-21H2,1-5H3
• InChIKey: PVINTHPCUMTWCY-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 101.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol?

The IUPAC name of [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol (CID 123888359) is [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol.

What is the SMILES notation for [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol?

The canonical SMILES for [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol is CC(C)c1nnc2ccc(OC3CCC(NCNc4cc(C(C)(C)C)nn4-c4ccc(CO)cc4)c4ccccc43)cn12.

What is the InChIKey of [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol?

The InChIKey is PVINTHPCUMTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-22(2)33-38-37-31-17-14-25(19-40(31)33)43-29-16-15-28(26-8-6-7-9-27(26)29)35-21-36-32-18-30(34(3,4)5)39-41(32)24-12-10-23(20-42)11-13-24/h6-14,17-19,22,28-29,35-36,42H,15-16,20-21H2,1-5H3.

What are the key properties of [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol?

[4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol has a molecular weight of 579.75 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-tert-butyl-5-[[[4-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methylamino]pyrazol-1-yl]phenyl]methanol is sourced from PubChem (CID 123888359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).