4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine

C28H20N6OS — CID 66731550

IUPAC4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccncn4)cc3)c3ccccc23)c1
InChIInChI=1S/C28H20N6OS/c1-18-15-25(36-16-18)26-21-5-2-3-6-22(21)27(34-33-26)32-19-8-10-20(11-9-19)35-28-23(7-4-13-30-28)24-12-14-29-17-31-24/h2-17H,1H3,(H,32,34)
InChIKeyNKIVUKDCUJSAII-UHFFFAOYSA-N
MW488.58 g/mol
LogP7.05
Rot. Bonds6

About 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine

4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine (PubChem CID 66731550) has the molecular formula C28H20N6OS and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine
PubChem CID66731550
Molecular FormulaC28H20N6OS
Molecular Weight488.58 g/mol
Exact Mass488.14
IUPAC Name4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccncn4)cc3)c3ccccc23)c1
InChIInChI=1S/C28H20N6OS/c1-18-15-25(36-16-18)26-21-5-2-3-6-22(21)27(34-33-26)32-19-8-10-20(11-9-19)35-28-23(7-4-13-30-28)24-12-14-29-17-31-24/h2-17H,1H3,(H,32,34)
InChIKeyNKIVUKDCUJSAII-UHFFFAOYSA-N
XLogP7.05
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine (CID 66731550) is 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine is Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccncn4)cc3)c3ccccc23)c1.
What is the InChIKey of 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine?
The InChIKey is NKIVUKDCUJSAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6OS/c1-18-15-25(36-16-18)26-21-5-2-3-6-22(21)27(34-33-26)32-19-8-10-20(11-9-19)35-28-23(7-4-13-30-28)24-12-14-29-17-31-24/h2-17H,1H3,(H,32,34).
What are the key properties of 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine?
4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine has a molecular weight of 488.58 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylthiophen-2-yl)-N-[4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 66731550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).