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

C33H34N8O — CID 90008185

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

[2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol (PubChem CID 90008185) has the molecular formula C33H34N8O and a molecular weight of 558.69 g/mol. Its IUPAC name is [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol
• PubChem CID: 90008185
• Molecular Formula: C33H34N8O
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.29
• IUPAC Name: [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol
• SMILES: CN1CCC[C@@H](c2[nH]ncc2-c2cc3c(-c4cccc(N5Cc6ccc(C7CC7)cc6C=N5)c4CO)ncnc3[nH]2)C1
• InChI: InChI=1S/C33H34N8O/c1-40-11-3-4-23(16-40)31-27(15-36-39-31)29-13-26-32(34-19-35-33(26)38-29)25-5-2-6-30(28(25)18-42)41-17-22-10-9-21(20-7-8-20)12-24(22)14-37-41/h2,5-6,9-10,12-15,19-20,23,42H,3-4,7-8,11,16-18H2,1H3,(H,36,39)(H,34,35,38)/t23-/m1/s1
• InChIKey: RURCXBWXFVBWLB-HSZRJFAPSA-N
• XLogP: 5.55
• TPSA: 109.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol (CID 90008185) is [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-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-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol?

The canonical SMILES for [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol is CN1CCC[C@@H](c2[nH]ncc2-c2cc3c(-c4cccc(N5Cc6ccc(C7CC7)cc6C=N5)c4CO)ncnc3[nH]2)C1.

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

The InChIKey is RURCXBWXFVBWLB-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H34N8O/c1-40-11-3-4-23(16-40)31-27(15-36-39-31)29-13-26-32(34-19-35-33(26)38-29)25-5-2-6-30(28(25)18-42)41-17-22-10-9-21(20-7-8-20)12-24(22)14-37-41/h2,5-6,9-10,12-15,19-20,23,42H,3-4,7-8,11,16-18H2,1H3,(H,36,39)(H,34,35,38)/t23-/m1/s1.

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

[2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol has a molecular weight of 558.69 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-cyclopropyl-1H-phthalazin-2-yl)-6-[6-[5-[(3R)-1-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 90008185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).