7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

C17H21N5O — CID 664924

IUPAC7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCNCC3)cnc12
InChIInChI=1S/C17H21N5O/c1-12-2-3-13-14(10-12)20-16-15(13)19-11-22(17(16)23)9-8-21-6-4-18-5-7-21/h2-3,10-11,18,20H,4-9H2,1H3
InChIKeyDNHRYJRKYJOHNN-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.09
Rot. Bonds3

About 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one

7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (PubChem CID 664924) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.

Molecular Properties

Compound Name7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
PubChem CID664924
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
SMILESCc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCNCC3)cnc12
InChIInChI=1S/C17H21N5O/c1-12-2-3-13-14(10-12)20-16-15(13)19-11-22(17(16)23)9-8-21-6-4-18-5-7-21/h2-3,10-11,18,20H,4-9H2,1H3
InChIKeyDNHRYJRKYJOHNN-UHFFFAOYSA-N
XLogP1.09
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The IUPAC name of 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (CID 664924) is 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one.
What is the SMILES notation for 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The canonical SMILES for 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is Cc1ccc2c(c1)[nH]c1c(=O)n(CCN3CCNCC3)cnc12.
What is the InChIKey of 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
The InChIKey is DNHRYJRKYJOHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-2-3-13-14(10-12)20-16-15(13)19-11-22(17(16)23)9-8-21-6-4-18-5-7-21/h2-3,10-11,18,20H,4-9H2,1H3.
What are the key properties of 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one?
7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one has a molecular weight of 311.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-piperazin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one is sourced from PubChem (CID 664924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).