(2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C33H32N8O2 — CID 122432909

About (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

(2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 122432909) has the molecular formula C33H32N8O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• PubChem CID: 122432909
• Molecular Formula: C33H32N8O2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.26
• IUPAC Name: (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C33H32N8O2/c34-27(17-22-18-36-28-11-5-4-10-26(22)28)33(42)40-16-6-7-23(19-40)41-32-29(31(35)37-20-38-32)30(39-41)21-12-14-25(15-13-21)43-24-8-2-1-3-9-24/h1-5,8-15,18,20,23,27,36H,6-7,16-17,19,34H2,(H2,35,37,38)/t23-,27+/m1/s1
• InChIKey: IHKUADYOZHNELB-KCWPFWIISA-N
• XLogP: 5.08
• TPSA: 140.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

The IUPAC name of (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 122432909) is (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1.

What is the InChIKey of (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

The InChIKey is IHKUADYOZHNELB-KCWPFWIISA-N. The full InChI is InChI=1S/C33H32N8O2/c34-27(17-22-18-36-28-11-5-4-10-26(22)28)33(42)40-16-6-7-23(19-40)41-32-29(31(35)37-20-38-32)30(39-41)21-12-14-25(15-13-21)43-24-8-2-1-3-9-24/h1-5,8-15,18,20,23,27,36H,6-7,16-17,19,34H2,(H2,35,37,38)/t23-,27+/m1/s1.

What are the key properties of (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

(2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 572.67 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 122432909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).