4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide

C24H24F2N6O — CID 11775287

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide
SMILESCn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
InChIKeyRDMBCGVGRBUTKT-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.86
Rot. Bonds5

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide (PubChem CID 11775287) has the molecular formula C24H24F2N6O and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide
PubChem CID11775287
Molecular FormulaC24H24F2N6O
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide
SMILESCn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33)
InChIKeyRDMBCGVGRBUTKT-UHFFFAOYSA-N
XLogP2.86
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide (CID 11775287) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide is Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide?
The InChIKey is RDMBCGVGRBUTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O/c1-30-19-4-2-3-16(23(27)33)20(19)21-22(30)24(29-14-28-21)32-11-9-31(10-12-32)8-7-15-5-6-17(25)18(26)13-15/h2-6,13-14H,7-12H2,1H3,(H2,27,33).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide has a molecular weight of 450.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5-methylpyrimido[5,4-b]indole-9-carboxamide is sourced from PubChem (CID 11775287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).