9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine

C22H24FN9 — CID 118420828

IUPAC9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)c4ncn(-c5cccc(N)c5)c4n3)cc2F)CC1
InChIInChI=1S/C22H24FN9/c1-30-7-9-31(10-8-30)18-6-5-15(12-17(18)23)27-22-28-20(25)19-21(29-22)32(13-26-19)16-4-2-3-14(24)11-16/h2-6,11-13H,7-10,24H2,1H3,(H3,25,27,28,29)
InChIKeyBVRLPJBXHYXYGD-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.61
Rot. Bonds4

About 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine

9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine (PubChem CID 118420828) has the molecular formula C22H24FN9 and a molecular weight of 433.50 g/mol. Its IUPAC name is 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
PubChem CID118420828
Molecular FormulaC22H24FN9
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N)c4ncn(-c5cccc(N)c5)c4n3)cc2F)CC1
InChIInChI=1S/C22H24FN9/c1-30-7-9-31(10-8-30)18-6-5-15(12-17(18)23)27-22-28-20(25)19-21(29-22)32(13-26-19)16-4-2-3-14(24)11-16/h2-6,11-13H,7-10,24H2,1H3,(H3,25,27,28,29)
InChIKeyBVRLPJBXHYXYGD-UHFFFAOYSA-N
XLogP2.61
TPSA114.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine?
The IUPAC name of 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine (CID 118420828) is 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine?
The canonical SMILES for 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine is CN1CCN(c2ccc(Nc3nc(N)c4ncn(-c5cccc(N)c5)c4n3)cc2F)CC1.
What is the InChIKey of 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine?
The InChIKey is BVRLPJBXHYXYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9/c1-30-7-9-31(10-8-30)18-6-5-15(12-17(18)23)27-22-28-20(25)19-21(29-22)32(13-26-19)16-4-2-3-14(24)11-16/h2-6,11-13H,7-10,24H2,1H3,(H3,25,27,28,29).
What are the key properties of 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine?
9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine has a molecular weight of 433.50 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 118420828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).