2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C23H28N6 — CID 56913022

IUPAC2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESc1ccc2c(-c3nc4c(c(N5CCC(N6CCCC6)CC5)n3)CNC4)c[nH]c2c1
InChIInChI=1S/C23H28N6/c1-2-6-20-17(5-1)18(14-25-20)22-26-21-15-24-13-19(21)23(27-22)29-11-7-16(8-12-29)28-9-3-4-10-28/h1-2,5-6,14,16,24-25H,3-4,7-13,15H2
InChIKeyPIESAQWZRBSGBR-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.29
Rot. Bonds3

About 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 56913022) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID56913022
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESc1ccc2c(-c3nc4c(c(N5CCC(N6CCCC6)CC5)n3)CNC4)c[nH]c2c1
InChIInChI=1S/C23H28N6/c1-2-6-20-17(5-1)18(14-25-20)22-26-21-15-24-13-19(21)23(27-22)29-11-7-16(8-12-29)28-9-3-4-10-28/h1-2,5-6,14,16,24-25H,3-4,7-13,15H2
InChIKeyPIESAQWZRBSGBR-UHFFFAOYSA-N
XLogP3.29
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 56913022) is 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is c1ccc2c(-c3nc4c(c(N5CCC(N6CCCC6)CC5)n3)CNC4)c[nH]c2c1.
What is the InChIKey of 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is PIESAQWZRBSGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-2-6-20-17(5-1)18(14-25-20)22-26-21-15-24-13-19(21)23(27-22)29-11-7-16(8-12-29)28-9-3-4-10-28/h1-2,5-6,14,16,24-25H,3-4,7-13,15H2.
What are the key properties of 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 388.52 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-4-(4-pyrrolidin-1-ylpiperidin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 56913022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).