4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

C21H21N5 — CID 659717

IUPAC4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESc1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIInChI=1S/C21H21N5/c1-2-6-16(7-3-1)14-25-10-12-26(13-11-25)21-20-19(22-15-23-21)17-8-4-5-9-18(17)24-20/h1-9,15,24H,10-14H2
InChIKeyCIVUVQAKBYOKIF-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.43
Rot. Bonds3

About 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (PubChem CID 659717) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
PubChem CID659717
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
SMILESc1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIInChI=1S/C21H21N5/c1-2-6-16(7-3-1)14-25-10-12-26(13-11-25)21-20-19(22-15-23-21)17-8-4-5-9-18(17)24-20/h1-9,15,24H,10-14H2
InChIKeyCIVUVQAKBYOKIF-UHFFFAOYSA-N
XLogP3.43
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole (CID 659717) is 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is c1ccc(CN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
The InChIKey is CIVUVQAKBYOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-2-6-16(7-3-1)14-25-10-12-26(13-11-25)21-20-19(22-15-23-21)17-8-4-5-9-18(17)24-20/h1-9,15,24H,10-14H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole?
4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole has a molecular weight of 343.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 659717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).