tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

C30H33N9O2 — CID 169133189

About tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 169133189) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 169133189
• Molecular Formula: C30H33N9O2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)cc23)ccc1Cc1ccn2ncnc2c1
• InChI: InChI=1S/C30H33N9O2/c1-20-13-23(6-5-22(20)14-21-7-8-39-27(15-21)33-19-35-39)36-28-24-16-26(31-17-25(24)32-18-34-28)37-9-11-38(12-10-37)29(40)41-30(2,3)4/h5-8,13,15-19H,9-12,14H2,1-4H3,(H,32,34,36)
• InChIKey: LVVFVPGZXAIXNO-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 169133189) is tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1cc(Nc2ncnc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)cc23)ccc1Cc1ccn2ncnc2c1.

What is the InChIKey of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

The InChIKey is LVVFVPGZXAIXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-20-13-23(6-5-22(20)14-21-7-8-39-27(15-21)33-19-35-39)36-28-24-16-26(31-17-25(24)32-18-34-28)37-9-11-38(12-10-37)29(40)41-30(2,3)4/h5-8,13,15-19H,9-12,14H2,1-4H3,(H,32,34,36).

What are the key properties of tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169133189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).