2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine

C29H28N8O2 — CID 155531697

IUPAC2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1ccc(CCNc2nc(Cc3ccccc3)nc3[nH]c4ccc(-c5nnn(C)n5)cc4c23)cc1OC
InChIInChI=1S/C29H28N8O2/c1-37-35-27(34-36-37)20-10-11-22-21(17-20)26-28(30-14-13-19-9-12-23(38-2)24(15-19)39-3)32-25(33-29(26)31-22)16-18-7-5-4-6-8-18/h4-12,15,17H,13-14,16H2,1-3H3,(H2,30,31,32,33)
InChIKeyMIPGQWXFXFOPOW-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.56
Rot. Bonds9

About 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine

2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 155531697) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID155531697
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1ccc(CCNc2nc(Cc3ccccc3)nc3[nH]c4ccc(-c5nnn(C)n5)cc4c23)cc1OC
InChIInChI=1S/C29H28N8O2/c1-37-35-27(34-36-37)20-10-11-22-21(17-20)26-28(30-14-13-19-9-12-23(38-2)24(15-19)39-3)32-25(33-29(26)31-22)16-18-7-5-4-6-8-18/h4-12,15,17H,13-14,16H2,1-3H3,(H2,30,31,32,33)
InChIKeyMIPGQWXFXFOPOW-UHFFFAOYSA-N
XLogP4.56
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine (CID 155531697) is 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine is COc1ccc(CCNc2nc(Cc3ccccc3)nc3[nH]c4ccc(-c5nnn(C)n5)cc4c23)cc1OC.
What is the InChIKey of 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is MIPGQWXFXFOPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-37-35-27(34-36-37)20-10-11-22-21(17-20)26-28(30-14-13-19-9-12-23(38-2)24(15-19)39-3)32-25(33-29(26)31-22)16-18-7-5-4-6-8-18/h4-12,15,17H,13-14,16H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 520.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 155531697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).