8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

C21H22N6O — CID 663751

IUPAC8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1
InChIInChI=1S/C21H22N6O/c1-2-28-15-6-7-17-16(13-15)19-20(25-17)21(24-14-23-19)27-11-9-26(10-12-27)18-5-3-4-8-22-18/h3-8,13-14,25H,2,9-12H2,1H3
InChIKeyUHDMXBGJUJZCQP-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.23
Rot. Bonds4

About 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 663751) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID663751
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1
InChIInChI=1S/C21H22N6O/c1-2-28-15-6-7-17-16(13-15)19-20(25-17)21(24-14-23-19)27-11-9-26(10-12-27)18-5-3-4-8-22-18/h3-8,13-14,25H,2,9-12H2,1H3
InChIKeyUHDMXBGJUJZCQP-UHFFFAOYSA-N
XLogP3.23
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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N'-(8-ethoxy-5H-pyrimido[5,4-b]indol-4-yl)-N,N-dimethylethane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (CID 663751) is 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is CCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1.
What is the InChIKey of 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is UHDMXBGJUJZCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-28-15-6-7-17-16(13-15)19-20(25-17)21(24-14-23-19)27-11-9-26(10-12-27)18-5-3-4-8-22-18/h3-8,13-14,25H,2,9-12H2,1H3.
What are the key properties of 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 374.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 663751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).