4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol

C18H23N5O2 — CID 127024806

IUPAC4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol
SMILESOCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIInChI=1S/C18H23N5O2/c24-10-2-1-5-22-6-8-23(9-7-22)18-16-14-11-13(25)3-4-15(14)21-17(16)19-12-20-18/h3-4,11-12,24-25H,1-2,5-10H2,(H,19,20,21)
InChIKeyZWRMTBOAQRYOTB-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.71
Rot. Bonds5

About 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol

4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol (PubChem CID 127024806) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol.

Molecular Properties

Compound Name4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol
PubChem CID127024806
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol
SMILESOCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
InChIInChI=1S/C18H23N5O2/c24-10-2-1-5-22-6-8-23(9-7-22)18-16-14-11-13(25)3-4-15(14)21-17(16)19-12-20-18/h3-4,11-12,24-25H,1-2,5-10H2,(H,19,20,21)
InChIKeyZWRMTBOAQRYOTB-UHFFFAOYSA-N
XLogP1.71
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356284
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-ol
CID 110931563
2-[4-(6-hydroxyquinazolin-4-yl)piperazin-1-yl]ethylphosphonous acid
CID 163399396
2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 166352496
3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indol-5-ol
CID 15288320
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
CID 14293777
2-[4-(5,6-diaminopyrimidin-4-yl)piperazin-1-yl]ethanol
CID 19137084
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]isoquinolin-7-ol
CID 106541481
10-[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]decan-1-ol
CID 19894566
2-[4-(5-amino-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 19137446
6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexan-1-ol
CID 107704033
2-[4-(5-amino-6-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 19140663

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?
The IUPAC name of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol (CID 127024806) is 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol.
What is the SMILES notation for 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?
The canonical SMILES for 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol is OCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1.
What is the InChIKey of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?
The InChIKey is ZWRMTBOAQRYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-10-2-1-5-22-6-8-23(9-7-22)18-16-14-11-13(25)3-4-15(14)21-17(16)19-12-20-18/h3-4,11-12,24-25H,1-2,5-10H2,(H,19,20,21).
What are the key properties of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?
4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol has a molecular weight of 341.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol is sourced from PubChem (CID 127024806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).