2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C54H61N15O7 — CID 161022039

About 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161022039) has the molecular formula C54H61N15O7 and a molecular weight of 1032.18 g/mol. Its IUPAC name is 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161022039
• Molecular Formula: C54H61N15O7
• Molecular Weight: 1032.18 g/mol
• Exact Mass: 1031.49
• IUPAC Name: 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1.CC(C)(C)NC(=O)CN1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C28H32N8O4.C26H29N7O3/c1-28(2,3)32-23(37)16-34-13-11-19(12-14-34)35-27-24(26(29)30-17-31-27)25(33-35)18-9-10-22(21(15-18)36(38)39)40-20-7-5-4-6-8-20;1-26(2,3)31-13-11-18(12-14-31)32-25-22(24(27)28-16-29-25)23(30-32)17-9-10-21(20(15-17)33(34)35)36-19-7-5-4-6-8-19/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,32,37)(H2,29,30,31);4-10,15-16,18H,11-14H2,1-3H3,(H2,27,28,29)
• InChIKey: TYMRTEGDEHQRNQ-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 279.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.18
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 161022039) is 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1.CC(C)(C)NC(=O)CN1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1.

What is the InChIKey of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is TYMRTEGDEHQRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4.C26H29N7O3/c1-28(2,3)32-23(37)16-34-13-11-19(12-14-34)35-27-24(26(29)30-17-31-27)25(33-35)18-9-10-22(21(15-18)36(38)39)40-20-7-5-4-6-8-20;1-26(2,3)31-13-11-18(12-14-31)32-25-22(24(27)28-16-29-25)23(30-32)17-9-10-21(20(15-17)33(34)35)36-19-7-5-4-6-8-19/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,32,37)(H2,29,30,31);4-10,15-16,18H,11-14H2,1-3H3,(H2,27,28,29).

What are the key properties of 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1032.18 g/mol, XLogP of 9.54, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161022039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).