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

C36H35N9O2 — CID 66731502

IUPAC4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESCc1ccnc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NCCCN5CCOCC5)n4)cc3)c3ccccc23)c1
InChIInChI=1S/C36H35N9O2/c1-25-13-17-37-32(24-25)33-28-6-2-3-7-29(28)34(44-43-33)41-26-9-11-27(12-10-26)47-35-30(8-4-15-38-35)31-14-18-40-36(42-31)39-16-5-19-45-20-22-46-23-21-45/h2-4,6-15,17-18,24H,5,16,19-23H2,1H3,(H,41,44)(H,39,40,42)
InChIKeyMTEZMYCMHSWIIR-UHFFFAOYSA-N
MW625.74 g/mol
LogP6.52
Rot. Bonds11

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

4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (PubChem CID 66731502) has the molecular formula C36H35N9O2 and a molecular weight of 625.74 g/mol. Its IUPAC name is 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
PubChem CID66731502
Molecular FormulaC36H35N9O2
Molecular Weight625.74 g/mol
Exact Mass625.29
IUPAC Name4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESCc1ccnc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NCCCN5CCOCC5)n4)cc3)c3ccccc23)c1
InChIInChI=1S/C36H35N9O2/c1-25-13-17-37-32(24-25)33-28-6-2-3-7-29(28)34(44-43-33)41-26-9-11-27(12-10-26)47-35-30(8-4-15-38-35)31-14-18-40-36(42-31)39-16-5-19-45-20-22-46-23-21-45/h2-4,6-15,17-18,24H,5,16,19-23H2,1H3,(H,41,44)(H,39,40,42)
InChIKeyMTEZMYCMHSWIIR-UHFFFAOYSA-N
XLogP6.52
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (CID 66731502) is 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is Cc1ccnc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NCCCN5CCOCC5)n4)cc3)c3ccccc23)c1.
What is the InChIKey of 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The InChIKey is MTEZMYCMHSWIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9O2/c1-25-13-17-37-32(24-25)33-28-6-2-3-7-29(28)34(44-43-33)41-26-9-11-27(12-10-26)47-35-30(8-4-15-38-35)31-14-18-40-36(42-31)39-16-5-19-45-20-22-46-23-21-45/h2-4,6-15,17-18,24H,5,16,19-23H2,1H3,(H,41,44)(H,39,40,42).
What are the key properties of 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine has a molecular weight of 625.74 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-2-pyridinyl)-N-[4-[[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 66731502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).