4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole

C21H20FN5 — CID 3658725

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1cccc2[nH]c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc3c12
InChIInChI=1S/C21H20FN5/c1-14-3-2-4-17-18(14)19-20(25-17)21(24-13-23-19)27-11-9-26(10-12-27)16-7-5-15(22)6-8-16/h2-8,13,25H,9-12H2,1H3
InChIKeySHLKCQAXKUHIDK-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.89
Rot. Bonds2

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole

4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole (PubChem CID 3658725) has the molecular formula C21H20FN5 and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
PubChem CID3658725
Molecular FormulaC21H20FN5
Molecular Weight361.42 g/mol
Exact Mass361.17
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole
SMILESCc1cccc2[nH]c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc3c12
InChIInChI=1S/C21H20FN5/c1-14-3-2-4-17-18(14)19-20(25-17)21(24-13-23-19)27-11-9-26(10-12-27)16-7-5-15(22)6-8-16/h2-8,13,25H,9-12H2,1H3
InChIKeySHLKCQAXKUHIDK-UHFFFAOYSA-N
XLogP3.89
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole (CID 3658725) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole is Cc1cccc2[nH]c3c(N4CCN(c5ccc(F)cc5)CC4)ncnc3c12.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
The InChIKey is SHLKCQAXKUHIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5/c1-14-3-2-4-17-18(14)19-20(25-17)21(24-13-23-19)27-11-9-26(10-12-27)16-7-5-15(22)6-8-16/h2-8,13,25H,9-12H2,1H3.
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole?
4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole has a molecular weight of 361.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-9-methyl-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 3658725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).