5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole

C22H23N5 — CID 665540

IUPAC5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C
InChIInChI=1S/C22H23N5/c1-16-8-9-19-18(14-16)20-21(25(19)2)22(24-15-23-20)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyJUQDSFRVKMETHP-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.76
Rot. Bonds2

About 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole

5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole (PubChem CID 665540) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole.

Molecular Properties

Compound Name5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole
PubChem CID665540
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C
InChIInChI=1S/C22H23N5/c1-16-8-9-19-18(14-16)20-21(25(19)2)22(24-15-23-20)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKeyJUQDSFRVKMETHP-UHFFFAOYSA-N
XLogP3.76
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole?
The IUPAC name of 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole (CID 665540) is 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole.
What is the SMILES notation for 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole?
The canonical SMILES for 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole is Cc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C.
What is the InChIKey of 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole?
The InChIKey is JUQDSFRVKMETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-16-8-9-19-18(14-16)20-21(25(19)2)22(24-15-23-20)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole?
5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole has a molecular weight of 357.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-4-(4-phenylpiperazin-1-yl)pyrimido[5,4-b]indole is sourced from PubChem (CID 665540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).