4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine

C34H32N6O — CID 90008197

About 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine

4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine (PubChem CID 90008197) has the molecular formula C34H32N6O and a molecular weight of 540.67 g/mol. Its IUPAC name is 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine
• PubChem CID: 90008197
• Molecular Formula: C34H32N6O
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.26
• IUPAC Name: 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine
• SMILES: Cc1c(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cccc1N1Cc2ccc(C3CC3)cc2C=N1
• InChI: InChI=1S/C34H32N6O/c1-22-29(3-2-4-32(22)40-20-26-8-7-25(23-5-6-23)17-27(26)19-37-40)33-30-18-31(38-34(30)36-21-35-33)24-9-11-28(12-10-24)39-13-15-41-16-14-39/h2-4,7-12,17-19,21,23H,5-6,13-16,20H2,1H3,(H,35,36,38)
• InChIKey: YHXYZLYWFMLPQM-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 69.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine (CID 90008197) is 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine is Cc1c(-c2ncnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cccc1N1Cc2ccc(C3CC3)cc2C=N1.

What is the InChIKey of 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine?

The InChIKey is YHXYZLYWFMLPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O/c1-22-29(3-2-4-32(22)40-20-26-8-7-25(23-5-6-23)17-27(26)19-37-40)33-30-18-31(38-34(30)36-21-35-33)24-9-11-28(12-10-24)39-13-15-41-16-14-39/h2-4,7-12,17-19,21,23H,5-6,13-16,20H2,1H3,(H,35,36,38).

What are the key properties of 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine?

4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine has a molecular weight of 540.67 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-(6-cyclopropyl-1H-phthalazin-2-yl)-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]morpholine is sourced from PubChem (CID 90008197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).