[2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol

C35H35N7O2 — CID 90008269

About [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol

[2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol (PubChem CID 90008269) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol
• PubChem CID: 90008269
• Molecular Formula: C35H35N7O2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.29
• IUPAC Name: [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol
• SMILES: CN1CCC(Oc2ccc(-c3cc4c(-c5cccc(N6Cc7ccc(C8CC8)cc7C=N6)c5CO)ncnc4[nH]3)nc2)CC1
• InChI: InChI=1S/C35H35N7O2/c1-41-13-11-26(12-14-41)44-27-9-10-31(36-18-27)32-16-29-34(37-21-38-35(29)40-32)28-3-2-4-33(30(28)20-43)42-19-24-8-7-23(22-5-6-22)15-25(24)17-39-42/h2-4,7-10,15-18,21-22,26,43H,5-6,11-14,19-20H2,1H3,(H,37,38,40)
• InChIKey: GLPKJIKCBQAOIN-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 102.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol (CID 90008269) is [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol.

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

The canonical SMILES for [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol is CN1CCC(Oc2ccc(-c3cc4c(-c5cccc(N6Cc7ccc(C8CC8)cc7C=N6)c5CO)ncnc4[nH]3)nc2)CC1.

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

The InChIKey is GLPKJIKCBQAOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-41-13-11-26(12-14-41)44-27-9-10-31(36-18-27)32-16-29-34(37-21-38-35(29)40-32)28-3-2-4-33(30(28)20-43)42-19-24-8-7-23(22-5-6-22)15-25(24)17-39-42/h2-4,7-10,15-18,21-22,26,43H,5-6,11-14,19-20H2,1H3,(H,37,38,40).

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

[2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 585.71 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 90008269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).