4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine

C52H44ClN15O3 — CID 161160670

IUPAC4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(Cl)c4ccccc34)cc2)n1.CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCOCC4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H26N8O2.C24H18ClN7O/c1-29-28-31-14-12-24(33-28)23-7-4-13-30-27(23)38-20-10-8-19(9-11-20)32-25-21-5-2-3-6-22(21)26(35-34-25)36-15-17-37-18-16-36;1-26-24-28-14-12-20(30-24)19-7-4-13-27-23(19)33-16-10-8-15(9-11-16)29-22-18-6-3-2-5-17(18)21(25)31-32-22/h2-14H,15-18H2,1H3,(H,32,34)(H,29,31,33);2-14H,1H3,(H,29,32)(H,26,28,30)
InChIKeyUPWKQOZORWXVPD-UHFFFAOYSA-N
MW962.48 g/mol
LogP10.61
Rot. Bonds13

About 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine

4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine (PubChem CID 161160670) has the molecular formula C52H44ClN15O3 and a molecular weight of 962.48 g/mol. Its IUPAC name is 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound Name4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine
PubChem CID161160670
Molecular FormulaC52H44ClN15O3
Molecular Weight962.48 g/mol
Exact Mass961.34
IUPAC Name4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine
SMILESCNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(Cl)c4ccccc34)cc2)n1.CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCOCC4)c4ccccc34)cc2)n1
InChIInChI=1S/C28H26N8O2.C24H18ClN7O/c1-29-28-31-14-12-24(33-28)23-7-4-13-30-27(23)38-20-10-8-19(9-11-20)32-25-21-5-2-3-6-22(21)26(35-34-25)36-15-17-37-18-16-36;1-26-24-28-14-12-20(30-24)19-7-4-13-27-23(19)33-16-10-8-15(9-11-16)29-22-18-6-3-2-5-17(18)21(25)31-32-22/h2-14H,15-18H2,1H3,(H,32,34)(H,29,31,33);2-14H,1H3,(H,29,32)(H,26,28,30)
InChIKeyUPWKQOZORWXVPD-UHFFFAOYSA-N
XLogP10.61
TPSA207.95 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.48
LogP ≤ 510.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine (CID 161160670) is 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(Cl)c4ccccc34)cc2)n1.CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(N4CCOCC4)c4ccccc34)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine?
The InChIKey is UPWKQOZORWXVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2.C24H18ClN7O/c1-29-28-31-14-12-24(33-28)23-7-4-13-30-27(23)38-20-10-8-19(9-11-20)32-25-21-5-2-3-6-22(21)26(35-34-25)36-15-17-37-18-16-36;1-26-24-28-14-12-20(30-24)19-7-4-13-27-23(19)33-16-10-8-15(9-11-16)29-22-18-6-3-2-5-17(18)21(25)31-32-22/h2-14H,15-18H2,1H3,(H,32,34)(H,29,31,33);2-14H,1H3,(H,29,32)(H,26,28,30).
What are the key properties of 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine?
4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine has a molecular weight of 962.48 g/mol, XLogP of 10.61, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine;N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 161160670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).