4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide

C27H27N9O2 — CID 118565730

About 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 118565730) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 118565730
• Molecular Formula: C27H27N9O2
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.23
• IUPAC Name: 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(-c3nn([C@H]4CCCc5c4cnn5CCO)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C27H27N9O2/c1-16-9-10-29-22(13-16)33-27(38)18-7-5-17(6-8-18)24-23-25(28)30-15-31-26(23)36(34-24)21-4-2-3-20-19(21)14-32-35(20)11-12-37/h5-10,13-15,21,37H,2-4,11-12H2,1H3,(H2,28,30,31)(H,29,33,38)/t21-/m0/s1
• InChIKey: NYGNDTZGWNDVSO-NRFANRHFSA-N
• XLogP: 3.15
• TPSA: 149.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 118565730) is 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(-c3nn([C@H]4CCCc5c4cnn5CCO)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is NYGNDTZGWNDVSO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27N9O2/c1-16-9-10-29-22(13-16)33-27(38)18-7-5-17(6-8-18)24-23-25(28)30-15-31-26(23)36(34-24)21-4-2-3-20-19(21)14-32-35(20)11-12-37/h5-10,13-15,21,37H,2-4,11-12H2,1H3,(H2,28,30,31)(H,29,33,38)/t21-/m0/s1.

What are the key properties of 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 509.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(4S)-1-(2-hydroxyethyl)-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118565730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).