6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde

C36H35N7O2 — CID 174759473

About 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde (PubChem CID 174759473) has the molecular formula C36H35N7O2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde
• PubChem CID: 174759473
• Molecular Formula: C36H35N7O2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.29
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde
• SMILES: CN1CCC(c2ccc(-c3cc4c(-c5cccc(N6N=Cc7cc(C8CC8)ccc7C6C=O)c5CO)ncnc4[nH]3)nc2)CC1
• InChI: InChI=1S/C36H35N7O2/c1-42-13-11-23(12-14-42)25-8-10-31(37-17-25)32-16-29-35(38-21-39-36(29)41-32)28-3-2-4-33(30(28)19-44)43-34(20-45)27-9-7-24(22-5-6-22)15-26(27)18-40-43/h2-4,7-10,15-18,20-23,34,44H,5-6,11-14,19H2,1H3,(H,38,39,41)
• InChIKey: ZAHMTLMBMCXCJY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 110.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde?

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde (CID 174759473) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde.

What is the SMILES notation for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde?

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde is CN1CCC(c2ccc(-c3cc4c(-c5cccc(N6N=Cc7cc(C8CC8)ccc7C6C=O)c5CO)ncnc4[nH]3)nc2)CC1.

What is the InChIKey of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde?

The InChIKey is ZAHMTLMBMCXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N7O2/c1-42-13-11-23(12-14-42)25-8-10-31(37-17-25)32-16-29-35(38-21-39-36(29)41-32)28-3-2-4-33(30(28)19-44)43-34(20-45)27-9-7-24(22-5-6-22)15-26(27)18-40-43/h2-4,7-10,15-18,20-23,34,44H,5-6,11-14,19H2,1H3,(H,38,39,41).

What are the key properties of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde?

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde has a molecular weight of 597.72 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-1H-phthalazine-1-carbaldehyde is sourced from PubChem (CID 174759473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).