8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine

C16H19FN4O — CID 664895

IUPAC8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCC(C)OCCCNc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C16H19FN4O/c1-10(2)22-7-3-6-18-16-15-14(19-9-20-16)12-8-11(17)4-5-13(12)21-15/h4-5,8-10,21H,3,6-7H2,1-2H3,(H,18,19,20)
InChIKeyOJKTXZVCXQLUIT-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.48
Rot. Bonds6

About 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine

8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 664895) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound Name8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID664895
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESCC(C)OCCCNc1ncnc2c1[nH]c1ccc(F)cc12
InChIInChI=1S/C16H19FN4O/c1-10(2)22-7-3-6-18-16-15-14(19-9-20-16)12-8-11(17)4-5-13(12)21-15/h4-5,8-10,21H,3,6-7H2,1-2H3,(H,18,19,20)
InChIKeyOJKTXZVCXQLUIT-UHFFFAOYSA-N
XLogP3.48
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Imiquimod
CID 57469
Resiquimod
CID 159603
4-Amino-2-((ethylamino)methyl)-alpha,alpha-dimethyl-1H-imidazo(4,5-c)quinoline-1-ethanol
CID 44592366
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
(2S)-1-({4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}amino)propan-2-ol
CID 9863786
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 664284
BMS-181101 free base
CID 177836
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
(2R)-1-({4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}amino)propan-2-ol
CID 10937337
1H-Purin-6-amine, N-(2-(1H-indol-3-yl)ethyl)-
CID 165348
N-benzyl-5H-pyrimido[5,4-b]indol-4-amine
CID 814517
N-[(1R)-1-phenylethyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 5328387

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 664895) is 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine is CC(C)OCCCNc1ncnc2c1[nH]c1ccc(F)cc12.
What is the InChIKey of 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is OJKTXZVCXQLUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-10(2)22-7-3-6-18-16-15-14(19-9-20-16)12-8-11(17)4-5-13(12)21-15/h4-5,8-10,21H,3,6-7H2,1-2H3,(H,18,19,20).
What are the key properties of 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine?
8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 302.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(3-propan-2-yloxypropyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 664895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).