2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine

C27H20N8 — CID 155530969

IUPAC2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESC#Cc1cccc(Nc2nc(Cc3ccccc3)nc3[nH]c4cc(-c5nnn(C)n5)ccc4c23)c1
InChIInChI=1S/C27H20N8/c1-3-17-10-7-11-20(14-17)28-26-24-21-13-12-19(25-32-34-35(2)33-25)16-22(21)29-27(24)31-23(30-26)15-18-8-5-4-6-9-18/h1,4-14,16H,15H2,2H3,(H2,28,29,30,31)
InChIKeyCEBAYFPMCJRFKH-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.62
Rot. Bonds5

About 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine

2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 155530969) has the molecular formula C27H20N8 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID155530969
Molecular FormulaC27H20N8
Molecular Weight456.51 g/mol
Exact Mass456.18
IUPAC Name2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESC#Cc1cccc(Nc2nc(Cc3ccccc3)nc3[nH]c4cc(-c5nnn(C)n5)ccc4c23)c1
InChIInChI=1S/C27H20N8/c1-3-17-10-7-11-20(14-17)28-26-24-21-13-12-19(25-32-34-35(2)33-25)16-22(21)29-27(24)31-23(30-26)15-18-8-5-4-6-9-18/h1,4-14,16H,15H2,2H3,(H2,28,29,30,31)
InChIKeyCEBAYFPMCJRFKH-UHFFFAOYSA-N
XLogP4.62
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-benzyl-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
CID 71714981
1-Tert-Butyl-3-[(1h-Indol-3-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129316173
(4-(3-(4-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-indazol-6-yl)phenyl)methanamine
CID 135928480
N-[2-(4-methylphenyl)ethyl]-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 16010788
3-(1H-indol-4-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905190
3-(1H-indol-6-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905201
3-(1H-indol-6-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905209
1-cyclopentyl-3-(1H-indol-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905212
3-(3-amino-1H-indazol-6-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905239
1-[3-(1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
CID 30869108
6-(3-Amino-1H-indazol-6-yl)-N4-phenyl-2,4-pyrimidinediamine
CID 46215644
US11208411, Cmpd FUR6-95
CID 130431657

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine (CID 155530969) is 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine is C#Cc1cccc(Nc2nc(Cc3ccccc3)nc3[nH]c4cc(-c5nnn(C)n5)ccc4c23)c1.
What is the InChIKey of 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is CEBAYFPMCJRFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8/c1-3-17-10-7-11-20(14-17)28-26-24-21-13-12-19(25-32-34-35(2)33-25)16-22(21)29-27(24)31-23(30-26)15-18-8-5-4-6-9-18/h1,4-14,16H,15H2,2H3,(H2,28,29,30,31).
What are the key properties of 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine?
2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 456.51 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-ethynylphenyl)-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 155530969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).