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

C33H32N8O2 — CID 90008872

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one (PubChem CID 90008872) has the molecular formula C33H32N8O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one
• PubChem CID: 90008872
• Molecular Formula: C33H32N8O2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.26
• IUPAC Name: 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one
• SMILES: C[C@]1(c2[nH]ncc2-c2cc3c(-c4cccc(-n5ncc6cc(C7CC7)ccc6c5=O)c4CO)ncnc3[nH]2)CCCNC1
• InChI: InChI=1S/C33H32N8O2/c1-33(10-3-11-34-17-33)30-25(15-37-40-30)27-13-24-29(35-18-36-31(24)39-27)23-4-2-5-28(26(23)16-42)41-32(43)22-9-8-20(19-6-7-19)12-21(22)14-38-41/h2,4-5,8-9,12-15,18-19,34,42H,3,6-7,10-11,16-17H2,1H3,(H,37,40)(H,35,36,39)/t33-/m0/s1
• InChIKey: PHGXHKSOAVKZBI-XIFFEERXSA-N
• XLogP: 4.72
• TPSA: 137.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one (CID 90008872) is 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one.

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

The canonical SMILES for 6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one is C[C@]1(c2[nH]ncc2-c2cc3c(-c4cccc(-n5ncc6cc(C7CC7)ccc6c5=O)c4CO)ncnc3[nH]2)CCCNC1.

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

The InChIKey is PHGXHKSOAVKZBI-XIFFEERXSA-N. The full InChI is InChI=1S/C33H32N8O2/c1-33(10-3-11-34-17-33)30-25(15-37-40-30)27-13-24-29(35-18-36-31(24)39-27)23-4-2-5-28(26(23)16-42)41-32(43)22-9-8-20(19-6-7-19)12-21(22)14-38-41/h2,4-5,8-9,12-15,18-19,34,42H,3,6-7,10-11,16-17H2,1H3,(H,37,40)(H,35,36,39)/t33-/m0/s1.

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

6-cyclopropyl-2-[2-(hydroxymethyl)-3-[6-[5-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one has a molecular weight of 572.67 g/mol, XLogP of 4.72, 6 rotatable bonds, 4 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-[(3S)-3-methylpiperidin-3-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 90008872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).