N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine

C24H22N4O — CID 5164621

IUPACN-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESCc1ccc(C(CCNc2ncnc3c2[nH]c2ccccc23)c2ccco2)cc1
InChIInChI=1S/C24H22N4O/c1-16-8-10-17(11-9-16)18(21-7-4-14-29-21)12-13-25-24-23-22(26-15-27-24)19-5-2-3-6-20(19)28-23/h2-11,14-15,18,28H,12-13H2,1H3,(H,25,26,27)
InChIKeyAKPUACLPCUKYOA-UHFFFAOYSA-N
MW382.47 g/mol
LogP5.65
Rot. Bonds6

About N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine

N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 5164621) has the molecular formula C24H22N4O and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID5164621
Molecular FormulaC24H22N4O
Molecular Weight382.47 g/mol
Exact Mass382.18
IUPAC NameN-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
SMILESCc1ccc(C(CCNc2ncnc3c2[nH]c2ccccc23)c2ccco2)cc1
InChIInChI=1S/C24H22N4O/c1-16-8-10-17(11-9-16)18(21-7-4-14-29-21)12-13-25-24-23-22(26-15-27-24)19-5-2-3-6-20(19)28-23/h2-11,14-15,18,28H,12-13H2,1H3,(H,25,26,27)
InChIKeyAKPUACLPCUKYOA-UHFFFAOYSA-N
XLogP5.65
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.47
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine (CID 5164621) is N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine is Cc1ccc(C(CCNc2ncnc3c2[nH]c2ccccc23)c2ccco2)cc1.
What is the InChIKey of N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is AKPUACLPCUKYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O/c1-16-8-10-17(11-9-16)18(21-7-4-14-29-21)12-13-25-24-23-22(26-15-27-24)19-5-2-3-6-20(19)28-23/h2-11,14-15,18,28H,12-13H2,1H3,(H,25,26,27).
What are the key properties of N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine?
N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 382.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 5164621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).