N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine

C17H13FN4 — CID 913250

IUPACN-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
SMILESFc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1
InChIInChI=1S/C17H13FN4/c18-12-6-7-14-13(8-12)15-16(22-14)17(21-10-20-15)19-9-11-4-2-1-3-5-11/h1-8,10,22H,9H2,(H,19,20,21)
InChIKeyIWXSCAADRHFFDE-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.86
Rot. Bonds3

About N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine

N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 913250) has the molecular formula C17H13FN4 and a molecular weight of 292.32 g/mol. Its IUPAC name is N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID913250
Molecular FormulaC17H13FN4
Molecular Weight292.32 g/mol
Exact Mass292.11
IUPAC NameN-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
SMILESFc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1
InChIInChI=1S/C17H13FN4/c18-12-6-7-14-13(8-12)15-16(22-14)17(21-10-20-15)19-9-11-4-2-1-3-5-11/h1-8,10,22H,9H2,(H,19,20,21)
InChIKeyIWXSCAADRHFFDE-UHFFFAOYSA-N
XLogP3.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine (CID 913250) is N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine is Fc1ccc2[nH]c3c(NCc4ccccc4)ncnc3c2c1.
What is the InChIKey of N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is IWXSCAADRHFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4/c18-12-6-7-14-13(8-12)15-16(22-14)17(21-10-20-15)19-9-11-4-2-1-3-5-11/h1-8,10,22H,9H2,(H,19,20,21).
What are the key properties of N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine?
N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 292.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 913250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).