1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine

C24H27ClFN9 — CID 123306974

IUPAC1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine
SMILESCCC(CNc1nc(N2CC(N)C2)nc2c1ncn2-c1cccc(F)c1)Nc1ccc(Cl)cc1N
InChIInChI=1S/C24H27ClFN9/c1-2-17(31-20-7-6-14(25)8-19(20)28)10-29-22-21-23(33-24(32-22)34-11-16(27)12-34)35(13-30-21)18-5-3-4-15(26)9-18/h3-9,13,16-17,31H,2,10-12,27-28H2,1H3,(H,29,32,33)
InChIKeyUDHDYMIANSLJTK-UHFFFAOYSA-N
MW495.99 g/mol
LogP3.64
Rot. Bonds8

About 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine

1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine (PubChem CID 123306974) has the molecular formula C24H27ClFN9 and a molecular weight of 495.99 g/mol. Its IUPAC name is 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine
PubChem CID123306974
Molecular FormulaC24H27ClFN9
Molecular Weight495.99 g/mol
Exact Mass495.21
IUPAC Name1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine
SMILESCCC(CNc1nc(N2CC(N)C2)nc2c1ncn2-c1cccc(F)c1)Nc1ccc(Cl)cc1N
InChIInChI=1S/C24H27ClFN9/c1-2-17(31-20-7-6-14(25)8-19(20)28)10-29-22-21-23(33-24(32-22)34-11-16(27)12-34)35(13-30-21)18-5-3-4-15(26)9-18/h3-9,13,16-17,31H,2,10-12,27-28H2,1H3,(H,29,32,33)
InChIKeyUDHDYMIANSLJTK-UHFFFAOYSA-N
XLogP3.64
TPSA122.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine?
The IUPAC name of 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine (CID 123306974) is 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine is CCC(CNc1nc(N2CC(N)C2)nc2c1ncn2-c1cccc(F)c1)Nc1ccc(Cl)cc1N.
What is the InChIKey of 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine?
The InChIKey is UDHDYMIANSLJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN9/c1-2-17(31-20-7-6-14(25)8-19(20)28)10-29-22-21-23(33-24(32-22)34-11-16(27)12-34)35(13-30-21)18-5-3-4-15(26)9-18/h3-9,13,16-17,31H,2,10-12,27-28H2,1H3,(H,29,32,33).
What are the key properties of 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine?
1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine has a molecular weight of 495.99 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[[2-(3-aminoazetidin-1-yl)-9-(3-fluorophenyl)purin-6-yl]amino]butan-2-yl]-4-chlorobenzene-1,2-diamine is sourced from PubChem (CID 123306974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).