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

C24H24N8O — CID 155533056

IUPAC2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCn1nnc(-c2ccc3c(c2)[nH]c2nc(Cc4ccccc4)nc(NC4CCOCC4)c23)n1
InChIInChI=1S/C24H24N8O/c1-32-30-22(29-31-32)16-7-8-18-19(14-16)26-24-21(18)23(25-17-9-11-33-12-10-17)27-20(28-24)13-15-5-3-2-4-6-15/h2-8,14,17H,9-13H2,1H3,(H2,25,26,27,28)
InChIKeyHIIDXSYLCKUCLA-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.48
Rot. Bonds5

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

2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 155533056) has the molecular formula C24H24N8O and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID155533056
Molecular FormulaC24H24N8O
Molecular Weight440.51 g/mol
Exact Mass440.21
IUPAC Name2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESCn1nnc(-c2ccc3c(c2)[nH]c2nc(Cc4ccccc4)nc(NC4CCOCC4)c23)n1
InChIInChI=1S/C24H24N8O/c1-32-30-22(29-31-32)16-7-8-18-19(14-16)26-24-21(18)23(25-17-9-11-33-12-10-17)27-20(28-24)13-15-5-3-2-4-6-15/h2-8,14,17H,9-13H2,1H3,(H2,25,26,27,28)
InChIKeyHIIDXSYLCKUCLA-UHFFFAOYSA-N
XLogP3.48
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine with MolForge

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Related Compounds

(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
CID 155925935
6-{2-Amino-6-[(3r)-3-Methylmorpholin-4-Yl]pyrimidin-4-Yl}-2h-Indazol-3-Amine
CID 46215988
4-N-[2-benzyl-7-(2-methyltetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
CID 71714981
Pyrazolo pyrimidine, 5n
CID 44520818
Pyrazolo pyrimidine, 5o
CID 44520819
Pyrazolo pyrimidine, 5q
CID 44520821
Pyrazolo pyrimidine, 5r
CID 44520822
2-(3,8-dimethylquinoxalin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 155536489
2-(3,5-dimethylquinoxalin-2-yl)-N-(oxan-4-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 155544874
Tdr79432
CID 7216437
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine (CID 155533056) is 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine is Cn1nnc(-c2ccc3c(c2)[nH]c2nc(Cc4ccccc4)nc(NC4CCOCC4)c23)n1.
What is the InChIKey of 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is HIIDXSYLCKUCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O/c1-32-30-22(29-31-32)16-7-8-18-19(14-16)26-24-21(18)23(25-17-9-11-33-12-10-17)27-20(28-24)13-15-5-3-2-4-6-15/h2-8,14,17H,9-13H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine?
2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 440.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-(2-methyltetrazol-5-yl)-N-(oxan-4-yl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 155533056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).