4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

C30H34FN7O2 — CID 70029199

IUPAC4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-n3ncc(C=CCN4CCN(c5cc(F)cc(OC)c5)CC4)c3C)n2)cc1
InChIInChI=1S/C30H34FN7O2/c1-22-24(5-4-12-36-13-15-37(16-14-36)26-17-25(31)18-28(19-26)40-3)21-34-38(22)29-10-11-32-30(35-29)33-20-23-6-8-27(39-2)9-7-23/h4-11,17-19,21H,12-16,20H2,1-3H3,(H,32,33,35)
InChIKeyNGMSCYKULSJTCF-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.57
Rot. Bonds10

About 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine

4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 70029199) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID70029199
Molecular FormulaC30H34FN7O2
Molecular Weight543.65 g/mol
Exact Mass543.28
IUPAC Name4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-n3ncc(C=CCN4CCN(c5cc(F)cc(OC)c5)CC4)c3C)n2)cc1
InChIInChI=1S/C30H34FN7O2/c1-22-24(5-4-12-36-13-15-37(16-14-36)26-17-25(31)18-28(19-26)40-3)21-34-38(22)29-10-11-32-30(35-29)33-20-23-6-8-27(39-2)9-7-23/h4-11,17-19,21H,12-16,20H2,1-3H3,(H,32,33,35)
InChIKeyNGMSCYKULSJTCF-UHFFFAOYSA-N
XLogP4.57
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 70029199) is 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is COc1ccc(CNc2nccc(-n3ncc(C=CCN4CCN(c5cc(F)cc(OC)c5)CC4)c3C)n2)cc1.
What is the InChIKey of 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is NGMSCYKULSJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-22-24(5-4-12-36-13-15-37(16-14-36)26-17-25(31)18-28(19-26)40-3)21-34-38(22)29-10-11-32-30(35-29)33-20-23-6-8-27(39-2)9-7-23/h4-11,17-19,21H,12-16,20H2,1-3H3,(H,32,33,35).
What are the key properties of 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 543.65 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 70029199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).