6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine

C22H25FN6 — CID 112859815

IUPAC6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc(NCc4ccc(F)cc4)ncn3)cc2)CC1
InChIInChI=1S/C22H25FN6/c1-28-10-12-29(13-11-28)20-8-6-19(7-9-20)27-22-14-21(25-16-26-22)24-15-17-2-4-18(23)5-3-17/h2-9,14,16H,10-13,15H2,1H3,(H2,24,25,26,27)
InChIKeyHTNWFWNGPYMFGV-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.72
Rot. Bonds6

About 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine

6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (PubChem CID 112859815) has the molecular formula C22H25FN6 and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
PubChem CID112859815
Molecular FormulaC22H25FN6
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc(NCc4ccc(F)cc4)ncn3)cc2)CC1
InChIInChI=1S/C22H25FN6/c1-28-10-12-29(13-11-28)20-8-6-19(7-9-20)27-22-14-21(25-16-26-22)24-15-17-2-4-18(23)5-3-17/h2-9,14,16H,10-13,15H2,1H3,(H2,24,25,26,27)
InChIKeyHTNWFWNGPYMFGV-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

(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155567447
6-N-[(4-methoxyphenyl)methyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112860298
4-[[6-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192877
N-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112859720
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112863913
N-(4-ethylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968384
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888087
4-N-(3-chlorophenyl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859776
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (CID 112859815) is 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is CN1CCN(c2ccc(Nc3cc(NCc4ccc(F)cc4)ncn3)cc2)CC1.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is HTNWFWNGPYMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6/c1-28-10-12-29(13-11-28)20-8-6-19(7-9-20)27-22-14-21(25-16-26-22)24-15-17-2-4-18(23)5-3-17/h2-9,14,16H,10-13,15H2,1H3,(H2,24,25,26,27).
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-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 6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112859815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).