4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C22H25FN6 — CID 112891199

IUPAC4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nccc(NCc4ccccc4F)n3)cc2)CC1
InChIInChI=1S/C22H25FN6/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)26-22-24-11-10-21(27-22)25-16-17-4-2-3-5-20(17)23/h2-11H,12-16H2,1H3,(H2,24,25,26,27)
InChIKeyIIKJHKAXFJZPFT-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.72
Rot. Bonds6

About 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 112891199) has the molecular formula C22H25FN6 and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID112891199
Molecular FormulaC22H25FN6
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3nccc(NCc4ccccc4F)n3)cc2)CC1
InChIInChI=1S/C22H25FN6/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)26-22-24-11-10-21(27-22)25-16-17-4-2-3-5-20(17)23/h2-11H,12-16H2,1H3,(H2,24,25,26,27)
InChIKeyIIKJHKAXFJZPFT-UHFFFAOYSA-N
XLogP3.72
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(2-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891132
2-N-(4-bromophenyl)-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891168
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901856
4-N-[(2-fluorophenyl)methyl]-2-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112891151
4-N-[(2-fluorophenyl)methyl]-2-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112891171
6-N-[(2-fluorophenyl)methyl]-2-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112872409
2-N-(3-chlorophenyl)-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891158
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888098
4-N-[(4-chlorophenyl)methyl]-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112891976

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 112891199) is 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3nccc(NCc4ccccc4F)n3)cc2)CC1.
What is the InChIKey of 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is IIKJHKAXFJZPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)26-22-24-11-10-21(27-22)25-16-17-4-2-3-5-20(17)23/h2-11H,12-16H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 392.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112891199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).