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

C31H35N9O2 — CID 169133141

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

tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 169133141) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 169133141
• Molecular Formula: C31H35N9O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.29
• IUPAC Name: tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)nc23)ccc1Cc1ccn2ncnc2c1
• InChI: InChI=1S/C31H35N9O2/c1-20-14-24(7-6-23(20)15-22-10-11-40-27(16-22)33-19-35-40)36-29-28-25(32-18-34-29)8-9-26(37-28)38-12-13-39(21(2)17-38)30(41)42-31(3,4)5/h6-11,14,16,18-19,21H,12-13,15,17H2,1-5H3,(H,32,34,36)/t21-/m1/s1
• InChIKey: KZIRSWRSJQTXQL-OAQYLSRUSA-N
• XLogP: 5.16
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 169133141) is tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1cc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)[C@H](C)C4)nc23)ccc1Cc1ccn2ncnc2c1.

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

The InChIKey is KZIRSWRSJQTXQL-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-20-14-24(7-6-23(20)15-22-10-11-40-27(16-22)33-19-35-40)36-29-28-25(32-18-34-29)8-9-26(37-28)38-12-13-39(21(2)17-38)30(41)42-31(3,4)5/h6-11,14,16,18-19,21H,12-13,15,17H2,1-5H3,(H,32,34,36)/t21-/m1/s1.

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

tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 565.68 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-methyl-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169133141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).