6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole

C17H21N5O2 — CID 14293777

IUPAC6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C)CC4)c3c2cc1OC
InChIInChI=1S/C17H21N5O2/c1-21-4-6-22(7-5-21)17-15-11-8-13(23-2)14(24-3)9-12(11)20-16(15)18-10-19-17/h8-10H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyXIELLYFNSLZEFS-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.88
Rot. Bonds3

About 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole

6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole (PubChem CID 14293777) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole.

Molecular Properties

Compound Name6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
PubChem CID14293777
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C)CC4)c3c2cc1OC
InChIInChI=1S/C17H21N5O2/c1-21-4-6-22(7-5-21)17-15-11-8-13(23-2)14(24-3)9-12(11)20-16(15)18-10-19-17/h8-10H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyXIELLYFNSLZEFS-UHFFFAOYSA-N
XLogP1.88
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole?
The IUPAC name of 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole (CID 14293777) is 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole.
What is the SMILES notation for 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole?
The canonical SMILES for 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole is COc1cc2[nH]c3ncnc(N4CCN(C)CC4)c3c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole?
The InChIKey is XIELLYFNSLZEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-21-4-6-22(7-5-21)17-15-11-8-13(23-2)14(24-3)9-12(11)20-16(15)18-10-19-17/h8-10H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole?
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole has a molecular weight of 327.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole is sourced from PubChem (CID 14293777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).