N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine

C33H31N11 — CID 155533138

About N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine

N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 155533138) has the molecular formula C33H31N11 and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
• PubChem CID: 155533138
• Molecular Formula: C33H31N11
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.28
• IUPAC Name: N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine
• SMILES: Cn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(NCCN(Cc5ccccn5)Cc5ccccn5)c4c3c2)n1
• InChI: InChI=1S/C33H31N11/c1-43-41-31(40-42-43)24-13-14-28-27(20-24)30-32(38-29(39-33(30)37-28)19-23-9-3-2-4-10-23)36-17-18-44(21-25-11-5-7-15-34-25)22-26-12-6-8-16-35-26/h2-16,20H,17-19,21-22H2,1H3,(H2,36,37,38,39)
• InChIKey: VZJKOMXCIDJSSO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine?

The IUPAC name of N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 155533138) is N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine.

What is the SMILES notation for N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine?

The canonical SMILES for N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine is Cn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(NCCN(Cc5ccccn5)Cc5ccccn5)c4c3c2)n1.

What is the InChIKey of N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine?

The InChIKey is VZJKOMXCIDJSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N11/c1-43-41-31(40-42-43)24-13-14-28-27(20-24)30-32(38-29(39-33(30)37-28)19-23-9-3-2-4-10-23)36-17-18-44(21-25-11-5-7-15-34-25)22-26-12-6-8-16-35-26/h2-16,20H,17-19,21-22H2,1H3,(H2,36,37,38,39).

What are the key properties of N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine?

N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 581.69 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-benzyl-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 155533138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).