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

C43H34N12O2S — CID 160523658

IUPAC4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1.Nc1ccc(Oc2ncccc2-c2ccnc(N)n2)cc1
InChIInChI=1S/C28H21N7OS.C15H13N5O/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23;16-10-3-5-11(6-4-10)21-14-12(2-1-8-18-14)13-7-9-19-15(17)20-13/h2-16H,1H3,(H,32,35)(H2,29,31,33);1-9H,16H2,(H2,17,19,20)
InChIKeyQUPOXZHCTJTGCQ-UHFFFAOYSA-N
MW782.89 g/mol
LogP9.13
Rot. Bonds9

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

4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (PubChem CID 160523658) has the molecular formula C43H34N12O2S and a molecular weight of 782.89 g/mol. Its IUPAC name is 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
PubChem CID160523658
Molecular FormulaC43H34N12O2S
Molecular Weight782.89 g/mol
Exact Mass782.26
IUPAC Name4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine
SMILESCc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1.Nc1ccc(Oc2ncccc2-c2ccnc(N)n2)cc1
InChIInChI=1S/C28H21N7OS.C15H13N5O/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23;16-10-3-5-11(6-4-10)21-14-12(2-1-8-18-14)13-7-9-19-15(17)20-13/h2-16H,1H3,(H,32,35)(H2,29,31,33);1-9H,16H2,(H2,17,19,20)
InChIKeyQUPOXZHCTJTGCQ-UHFFFAOYSA-N
XLogP9.13
TPSA211.67 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 59.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The IUPAC name of 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine (CID 160523658) is 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine.
What is the SMILES notation for 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The canonical SMILES for 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine is Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1.Nc1ccc(Oc2ncccc2-c2ccnc(N)n2)cc1.
What is the InChIKey of 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
The InChIKey is QUPOXZHCTJTGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7OS.C15H13N5O/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23;16-10-3-5-11(6-4-10)21-14-12(2-1-8-18-14)13-7-9-19-15(17)20-13/h2-16H,1H3,(H,32,35)(H2,29,31,33);1-9H,16H2,(H2,17,19,20).
What are the key properties of 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine?
4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine has a molecular weight of 782.89 g/mol, XLogP of 9.13, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenoxy)-3-pyridinyl]pyrimidin-2-amine;N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)phthalazin-1-amine is sourced from PubChem (CID 160523658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).