butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C29H33N7O4 — CID 172753517

About butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 172753517) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 172753517
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• IUPAC Name: butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCC(n2nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H33N7O4/c1-2-3-17-39-29(38)35-15-13-23(14-16-35)36-27-24(26(30)31-19-32-27)25(34-36)21-9-11-22(12-10-21)33-28(37)40-18-20-7-5-4-6-8-20/h4-12,19,23H,2-3,13-18H2,1H3,(H,33,37)(H2,30,31,32)
• InChIKey: KRYWBJRLYCFAPE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 172753517) is butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(n2nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

The InChIKey is KRYWBJRLYCFAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-2-3-17-39-29(38)35-15-13-23(14-16-35)36-27-24(26(30)31-19-32-27)25(34-36)21-9-11-22(12-10-21)33-28(37)40-18-20-7-5-4-6-8-20/h4-12,19,23H,2-3,13-18H2,1H3,(H,33,37)(H2,30,31,32).

What are the key properties of butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?

butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172753517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).