4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine

C26H30FN5 — CID 163856403

IUPAC4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
SMILESCCN(CC)C1CCC(Nc2ncnc3[nH]c4ccc(-c5ccc(F)cc5)cc4c23)CC1
InChIInChI=1S/C26H30FN5/c1-3-32(4-2)21-12-10-20(11-13-21)30-25-24-22-15-18(17-5-8-19(27)9-6-17)7-14-23(22)31-26(24)29-16-28-25/h5-9,14-16,20-21H,3-4,10-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyDTBRUFPVNAONCJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.98
Rot. Bonds6

About 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine

4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine (PubChem CID 163856403) has the molecular formula C26H30FN5 and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
PubChem CID163856403
Molecular FormulaC26H30FN5
Molecular Weight431.56 g/mol
Exact Mass431.25
IUPAC Name4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine
SMILESCCN(CC)C1CCC(Nc2ncnc3[nH]c4ccc(-c5ccc(F)cc5)cc4c23)CC1
InChIInChI=1S/C26H30FN5/c1-3-32(4-2)21-12-10-20(11-13-21)30-25-24-22-15-18(17-5-8-19(27)9-6-17)7-14-23(22)31-26(24)29-16-28-25/h5-9,14-16,20-21H,3-4,10-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyDTBRUFPVNAONCJ-UHFFFAOYSA-N
XLogP5.98
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine (CID 163856403) is 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine is CCN(CC)C1CCC(Nc2ncnc3[nH]c4ccc(-c5ccc(F)cc5)cc4c23)CC1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine?
The InChIKey is DTBRUFPVNAONCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5/c1-3-32(4-2)21-12-10-20(11-13-21)30-25-24-22-15-18(17-5-8-19(27)9-6-17)7-14-23(22)31-26(24)29-16-28-25/h5-9,14-16,20-21H,3-4,10-13H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine?
4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine has a molecular weight of 431.56 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-[6-(4-fluorophenyl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 163856403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).