4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine

C22H22F2N6 — CID 11246811

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine
SMILESNc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C22H22F2N6/c23-15-5-4-14(12-16(15)24)6-7-29-8-10-30(11-9-29)22-21-20(26-13-27-22)19-17(25)2-1-3-18(19)28-21/h1-5,12-13,28H,6-11,25H2
InChIKeyAUDMYQPWPLNCSU-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.34
Rot. Bonds4

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine (PubChem CID 11246811) has the molecular formula C22H22F2N6 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine
PubChem CID11246811
Molecular FormulaC22H22F2N6
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine
SMILESNc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C22H22F2N6/c23-15-5-4-14(12-16(15)24)6-7-29-8-10-30(11-9-29)22-21-20(26-13-27-22)19-17(25)2-1-3-18(19)28-21/h1-5,12-13,28H,6-11,25H2
InChIKeyAUDMYQPWPLNCSU-UHFFFAOYSA-N
XLogP3.34
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine (CID 11246811) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine is Nc1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine?
The InChIKey is AUDMYQPWPLNCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6/c23-15-5-4-14(12-16(15)24)6-7-29-8-10-30(11-9-29)22-21-20(26-13-27-22)19-17(25)2-1-3-18(19)28-21/h1-5,12-13,28H,6-11,25H2.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine has a molecular weight of 408.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indol-9-amine is sourced from PubChem (CID 11246811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).