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

C32H38N9O2+ — CID 169133411

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

tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 169133411) has the molecular formula C32H38N9O2+ and a molecular weight of 580.72 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• PubChem CID: 169133411
• Molecular Formula: C32H38N9O2+
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.31
• IUPAC Name: tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)(C)C4)nc23)ccc1Cc1cc[n+]2[nH]cnc2c1
• InChI: InChI=1S/C32H37N9O2/c1-21-15-24(8-7-23(21)16-22-11-12-41-27(17-22)34-20-36-41)37-29-28-25(33-19-35-29)9-10-26(38-28)39-13-14-40(32(5,6)18-39)30(42)43-31(2,3)4/h7-12,15,17,19-20H,13-14,16,18H2,1-6H3,(H,33,35,37)/p+1
• InChIKey: NHSLSWIGTDACLR-UHFFFAOYSA-O
• XLogP: 4.97
• TPSA: 116.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate (CID 169133411) is tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is Cc1cc(Nc2ncnc3ccc(N4CCN(C(=O)OC(C)(C)C)C(C)(C)C4)nc23)ccc1Cc1cc[n+]2[nH]cnc2c1.

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

The InChIKey is NHSLSWIGTDACLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N9O2/c1-21-15-24(8-7-23(21)16-22-11-12-41-27(17-22)34-20-36-41)37-29-28-25(33-19-35-29)9-10-26(38-28)39-13-14-40(32(5,6)18-39)30(42)43-31(2,3)4/h7-12,15,17,19-20H,13-14,16,18H2,1-6H3,(H,33,35,37)/p+1.

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

tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 580.72 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,2-dimethyl-4-[4-[3-methyl-4-(3H-[1,2,4]triazolo[1,5-a]pyridin-4-ium-7-ylmethyl)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169133411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).