5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

C26H27ClN8O2 — CID 68961508

IUPAC5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc4ccccc4c(C)[n+]3[O-])c(=O)c21.Cl
InChIInChI=1S/C26H26N8O2.ClH/c1-3-4-13-33-24-23(20(15-27)25(33)31-12-7-10-28-11-14-31)29-17-32(26(24)35)16-22-30-21-9-6-5-8-19(21)18(2)34(22)36;/h5-6,8-9,17,28H,7,10-14,16H2,1-2H3;1H
InChIKeyKQDQDJIXVAUWNJ-UHFFFAOYSA-N
MW519.01 g/mol
LogP1.85
Rot. Bonds4

About 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride

5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (PubChem CID 68961508) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
PubChem CID68961508
Molecular FormulaC26H27ClN8O2
Molecular Weight519.01 g/mol
Exact Mass518.19
IUPAC Name5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
SMILESCC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc4ccccc4c(C)[n+]3[O-])c(=O)c21.Cl
InChIInChI=1S/C26H26N8O2.ClH/c1-3-4-13-33-24-23(20(15-27)25(33)31-12-7-10-28-11-14-31)29-17-32(26(24)35)16-22-30-21-9-6-5-8-19(21)18(2)34(22)36;/h5-6,8-9,17,28H,7,10-14,16H2,1-2H3;1H
InChIKeyKQDQDJIXVAUWNJ-UHFFFAOYSA-N
XLogP1.85
TPSA118.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The IUPAC name of 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride (CID 68961508) is 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride.
What is the SMILES notation for 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The canonical SMILES for 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nc4ccccc4c(C)[n+]3[O-])c(=O)c21.Cl.
What is the InChIKey of 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
The InChIKey is KQDQDJIXVAUWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2.ClH/c1-3-4-13-33-24-23(20(15-27)25(33)31-12-7-10-28-11-14-31)29-17-32(26(24)35)16-22-30-21-9-6-5-8-19(21)18(2)34(22)36;/h5-6,8-9,17,28H,7,10-14,16H2,1-2H3;1H.
What are the key properties of 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride?
5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride has a molecular weight of 519.01 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride is sourced from PubChem (CID 68961508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).