5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C26H25N7O — CID 23633553

IUPAC5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIInChI=1S/C26H25N7O/c1-2-3-14-33-24-23(21(16-27)25(33)31-13-6-10-28-12-15-31)30-18-32(26(24)34)17-22-20-8-5-4-7-19(20)9-11-29-22/h4-5,7-9,11,18,28H,6,10,12-15,17H2,1H3
InChIKeyIODVMCDOTSDYIF-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.49
Rot. Bonds4

About 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633553) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID23633553
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESCC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21
InChIInChI=1S/C26H25N7O/c1-2-3-14-33-24-23(21(16-27)25(33)31-13-6-10-28-12-15-31)30-18-32(26(24)34)17-22-20-8-5-4-7-19(20)9-11-29-22/h4-5,7-9,11,18,28H,6,10,12-15,17H2,1H3
InChIKeyIODVMCDOTSDYIF-UHFFFAOYSA-N
XLogP2.49
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633553) is 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC#CCn1c(N2CCCNCC2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21.
What is the InChIKey of 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is IODVMCDOTSDYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-2-3-14-33-24-23(21(16-27)25(33)31-13-6-10-28-12-15-31)30-18-32(26(24)34)17-22-20-8-5-4-7-19(20)9-11-29-22/h4-5,7-9,11,18,28H,6,10,12-15,17H2,1H3.
What are the key properties of 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-ynyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).