2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne

C22H26ClN5 — CID 156843270

IUPAC2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne
SMILESC#CC.Clc1nc2c(c(N3CCNCC3)n1)CN(C1CCc3ccccc31)C2
InChIInChI=1S/C19H22ClN5.C3H4/c20-19-22-16-12-25(17-6-5-13-3-1-2-4-14(13)17)11-15(16)18(23-19)24-9-7-21-8-10-24;1-3-2/h1-4,17,21H,5-12H2;1H,2H3
InChIKeyAZUOZYWDARGQTQ-UHFFFAOYSA-N
MW395.94 g/mol
LogP3.18
Rot. Bonds2

About 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne

2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne (PubChem CID 156843270) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne.

Molecular Properties

Compound Name2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne
PubChem CID156843270
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne
SMILESC#CC.Clc1nc2c(c(N3CCNCC3)n1)CN(C1CCc3ccccc31)C2
InChIInChI=1S/C19H22ClN5.C3H4/c20-19-22-16-12-25(17-6-5-13-3-1-2-4-14(13)17)11-15(16)18(23-19)24-9-7-21-8-10-24;1-3-2/h1-4,17,21H,5-12H2;1H,2H3
InChIKeyAZUOZYWDARGQTQ-UHFFFAOYSA-N
XLogP3.18
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne?
The IUPAC name of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne (CID 156843270) is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne.
What is the SMILES notation for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne?
The canonical SMILES for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne is C#CC.Clc1nc2c(c(N3CCNCC3)n1)CN(C1CCc3ccccc31)C2.
What is the InChIKey of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne?
The InChIKey is AZUOZYWDARGQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5.C3H4/c20-19-22-16-12-25(17-6-5-13-3-1-2-4-14(13)17)11-15(16)18(23-19)24-9-7-21-8-10-24;1-3-2/h1-4,17,21H,5-12H2;1H,2H3.
What are the key properties of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne?
2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne has a molecular weight of 395.94 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;prop-1-yne is sourced from PubChem (CID 156843270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).