4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one

C17H14BrN5O — CID 166398644

IUPAC4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one
SMILESC#CCN1CCN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC1=O
InChIInChI=1S/C17H14BrN5O/c1-2-5-22-6-7-23(9-14(22)24)17-15-12-4-3-11(18)8-13(12)21-16(15)19-10-20-17/h1,3-4,8,10H,5-7,9H2,(H,19,20,21)
InChIKeyZUPMDWLFYVOQDQ-UHFFFAOYSA-N
MW384.24 g/mol
LogP2.16
Rot. Bonds2

About 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one

4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one (PubChem CID 166398644) has the molecular formula C17H14BrN5O and a molecular weight of 384.24 g/mol. Its IUPAC name is 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one.

Molecular Properties

Compound Name4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one
PubChem CID166398644
Molecular FormulaC17H14BrN5O
Molecular Weight384.24 g/mol
Exact Mass383.04
IUPAC Name4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one
SMILESC#CCN1CCN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC1=O
InChIInChI=1S/C17H14BrN5O/c1-2-5-22-6-7-23(9-14(22)24)17-15-12-4-3-11(18)8-13(12)21-16(15)19-10-20-17/h1,3-4,8,10H,5-7,9H2,(H,19,20,21)
InChIKeyZUPMDWLFYVOQDQ-UHFFFAOYSA-N
XLogP2.16
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol
CID 166381783
6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
CID 166352498
2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 166352496
1-[(3,5-dimethylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 70713240
N-(1-cyanocyclopropyl)-4-[(3S)-4-(cyanomethyl)-3-methylpiperazin-1-yl]-9H-pyrimido[4,5-b]indole-7-sulfonamide
CID 170311357
1-(cyclopentylmethyl)-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperazin-2-one
CID 133390681
3-[3-[(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-methylamino]piperidin-1-yl]propanenitrile
CID 166631324
6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
CID 86946151
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
CID 14293777
4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol
CID 127024806
methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
CID 166237857
1-(9H-pyrimido[4,5-b]indol-4-yl)piperidine-3,5-dicarboxylic acid
CID 167892957

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one?
The IUPAC name of 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one (CID 166398644) is 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one.
What is the SMILES notation for 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one?
The canonical SMILES for 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one is C#CCN1CCN(c2ncnc3[nH]c4cc(Br)ccc4c23)CC1=O.
What is the InChIKey of 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one?
The InChIKey is ZUPMDWLFYVOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O/c1-2-5-22-6-7-23(9-14(22)24)17-15-12-4-3-11(18)8-13(12)21-16(15)19-10-20-17/h1,3-4,8,10H,5-7,9H2,(H,19,20,21).
What are the key properties of 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one?
4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one has a molecular weight of 384.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1-prop-2-ynylpiperazin-2-one is sourced from PubChem (CID 166398644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).