4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine

C28H19ClN6O2S — CID 58941005

IUPAC4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Oc3nnc(-c4cc(Cl)cs4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H19ClN6O2S/c1-30-28-32-14-12-23(33-28)22-7-4-13-31-26(22)36-18-8-10-19(11-9-18)37-27-21-6-3-2-5-20(21)25(34-35-27)24-15-17(29)16-38-24/h2-16H,1H3,(H,30,32,33)
InChIKeyUMBVCYMWMILNTA-UHFFFAOYSA-N
MW539.02 g/mol
LogP7.49
Rot. Bonds7

About 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine

4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine (PubChem CID 58941005) has the molecular formula C28H19ClN6O2S and a molecular weight of 539.02 g/mol. Its IUPAC name is 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine
PubChem CID58941005
Molecular FormulaC28H19ClN6O2S
Molecular Weight539.02 g/mol
Exact Mass538.10
IUPAC Name4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Oc3nnc(-c4cc(Cl)cs4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H19ClN6O2S/c1-30-28-32-14-12-23(33-28)22-7-4-13-31-26(22)36-18-8-10-19(11-9-18)37-27-21-6-3-2-5-20(21)25(34-35-27)24-15-17(29)16-38-24/h2-16H,1H3,(H,30,32,33)
InChIKeyUMBVCYMWMILNTA-UHFFFAOYSA-N
XLogP7.49
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.02
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine (CID 58941005) is 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine is CNc1nccc(-c2cccnc2Oc2ccc(Oc3nnc(-c4cc(Cl)cs4)c4ccccc34)cc2)n1.
What is the InChIKey of 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine?
The InChIKey is UMBVCYMWMILNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN6O2S/c1-30-28-32-14-12-23(33-28)22-7-4-13-31-26(22)36-18-8-10-19(11-9-18)37-27-21-6-3-2-5-20(21)25(34-35-27)24-15-17(29)16-38-24/h2-16H,1H3,(H,30,32,33).
What are the key properties of 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine?
4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine has a molecular weight of 539.02 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(4-chlorothiophen-2-yl)phthalazin-1-yl]oxyphenoxy]-3-pyridinyl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 58941005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).