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

C20H20N6 — CID 942625

IUPAC7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)[nH]c1c(N3CCN(c4ccccn4)CC3)ncnc12
InChIInChI=1S/C20H20N6/c1-14-5-6-15-16(12-14)24-19-18(15)22-13-23-20(19)26-10-8-25(9-11-26)17-4-2-3-7-21-17/h2-7,12-13,24H,8-11H2,1H3
InChIKeyAFKHDQOHBHJHHV-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.14
Rot. Bonds2

About 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 942625) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID942625
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)[nH]c1c(N3CCN(c4ccccn4)CC3)ncnc12
InChIInChI=1S/C20H20N6/c1-14-5-6-15-16(12-14)24-19-18(15)22-13-23-20(19)26-10-8-25(9-11-26)17-4-2-3-7-21-17/h2-7,12-13,24H,8-11H2,1H3
InChIKeyAFKHDQOHBHJHHV-UHFFFAOYSA-N
XLogP3.14
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-methyl-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 4594023
4-(3,5-dimethylpiperidin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
CID 4534736
2,6-dimethyl-4-(7-methyl-5H-pyrimido[5,4-b]indol-4-yl)morpholine
CID 5222134
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
4-(4-ethylpiperazin-4-ium-1-yl)-7-methoxy-5H-pyrimido[5,4-b]indole
CID 7506397
4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771280
4-[4-(4-chlorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771273
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-8-ethoxy-5H-pyrimido[5,4-b]indole
CID 2030227
8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
CID 6956988
3,7-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline
CID 2851670
8-bromo-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 3846847
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771276

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (CID 942625) is 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is Cc1ccc2c(c1)[nH]c1c(N3CCN(c4ccccn4)CC3)ncnc12.
What is the InChIKey of 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is AFKHDQOHBHJHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-14-5-6-15-16(12-14)24-19-18(15)22-13-23-20(19)26-10-8-25(9-11-26)17-4-2-3-7-21-17/h2-7,12-13,24H,8-11H2,1H3.
What are the key properties of 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 344.42 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 942625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).