N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine

C29H25N7O — CID 66731455

About N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine (PubChem CID 66731455) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine.

Molecular Properties

• Compound Name: N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine
• PubChem CID: 66731455
• Molecular Formula: C29H25N7O
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.21
• IUPAC Name: N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4c3CCC4)cc2)n1
• InChI: InChI=1S/C29H25N7O/c1-30-29-32-18-16-25(34-29)24-11-6-17-31-28(24)37-21-14-12-20(13-15-21)33-27-23-10-5-9-22(23)26(35-36-27)19-7-3-2-4-8-19/h2-4,6-8,11-18H,5,9-10H2,1H3,(H,33,36)(H,30,32,34)
• InChIKey: XYEDNAIYARRPMH-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 97.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?

The IUPAC name of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine (CID 66731455) is N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine.

What is the SMILES notation for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?

The canonical SMILES for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine is CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccccc4)c4c3CCC4)cc2)n1.

What is the InChIKey of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?

The InChIKey is XYEDNAIYARRPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-30-29-32-18-16-25(34-29)24-11-6-17-31-28(24)37-21-14-12-20(13-15-21)33-27-23-10-5-9-22(23)26(35-36-27)19-7-3-2-4-8-19/h2-4,6-8,11-18H,5,9-10H2,1H3,(H,33,36)(H,30,32,34).

What are the key properties of N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine?

N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine has a molecular weight of 487.57 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine is sourced from PubChem (CID 66731455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).