2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C20H24FN7S — CID 138665084

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C20H24FN7S/c1-14-11-18(26-25-14)22-17-12-19(28-9-7-27(2)8-10-28)24-20(23-17)29-13-15-3-5-16(21)6-4-15/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyLDKFMROXBKEDTL-UHFFFAOYSA-N
MW413.53 g/mol
LogP3.43
Rot. Bonds6

About 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 138665084) has the molecular formula C20H24FN7S and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID138665084
Molecular FormulaC20H24FN7S
Molecular Weight413.53 g/mol
Exact Mass413.18
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C20H24FN7S/c1-14-11-18(26-25-14)22-17-12-19(28-9-7-27(2)8-10-28)24-20(23-17)29-13-15-3-5-16(21)6-4-15/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyLDKFMROXBKEDTL-UHFFFAOYSA-N
XLogP3.43
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138461050
2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138633763
2-(4-chlorophenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 25125406
2-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;molecular hydrogen
CID 158429950
2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)ethanone
CID 59611788
2-[hydroxy-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]methyl]cyclopent-2-en-1-one
CID 58263786
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 25128353
(2,6-difluorophenyl)-[3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]pyrrolidin-1-yl]methanone
CID 110096916
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
CID 157423005
1-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]but-3-en-2-one
CID 58264021
2-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-1-(2,6-dichlorophenyl)ethanone
CID 59611831
1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
CID 58493670

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 138665084) is 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(F)cc3)n2)n[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is LDKFMROXBKEDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7S/c1-14-11-18(26-25-14)22-17-12-19(28-9-7-27(2)8-10-28)24-20(23-17)29-13-15-3-5-16(21)6-4-15/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 413.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 138665084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).