N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine

C24H28FN5OS — CID 145171389

IUPACN-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(SN2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2(C)C)cc1
InChIInChI=1S/C24H28FN5OS/c1-17-15-22(27-19-7-5-18(25)6-8-19)28-23(26-17)29-13-14-30(24(2,3)16-29)32-21-11-9-20(31-4)10-12-21/h5-12,15H,13-14,16H2,1-4H3,(H,26,27,28)
InChIKeyWLZQCONPYZDTNY-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.28
Rot. Bonds6

About N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine

N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine (PubChem CID 145171389) has the molecular formula C24H28FN5OS and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine
PubChem CID145171389
Molecular FormulaC24H28FN5OS
Molecular Weight453.59 g/mol
Exact Mass453.20
IUPAC NameN-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(SN2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2(C)C)cc1
InChIInChI=1S/C24H28FN5OS/c1-17-15-22(27-19-7-5-18(25)6-8-19)28-23(26-17)29-13-14-30(24(2,3)16-29)32-21-11-9-20(31-4)10-12-21/h5-12,15H,13-14,16H2,1-4H3,(H,26,27,28)
InChIKeyWLZQCONPYZDTNY-UHFFFAOYSA-N
XLogP5.28
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
CID 145171415
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine
CID 138647119
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-3-ylpyrimidin-4-amine
CID 145171477
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346744
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112924622
N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504
2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
CID 134410157
2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112923552
N-(4-fluorophenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923922
5-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121032103
furan-3-yl-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346635

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The IUPAC name of N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine (CID 145171389) is N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine is COc1ccc(SN2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2(C)C)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
The InChIKey is WLZQCONPYZDTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5OS/c1-17-15-22(27-19-7-5-18(25)6-8-19)28-23(26-17)29-13-14-30(24(2,3)16-29)32-21-11-9-20(31-4)10-12-21/h5-12,15H,13-14,16H2,1-4H3,(H,26,27,28).
What are the key properties of N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine?
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine has a molecular weight of 453.59 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfanyl-3,3-dimethylpiperazin-1-yl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 145171389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).