tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate

C27H35N7O5 — CID 174029305

About tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 174029305) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
• PubChem CID: 174029305
• Molecular Formula: C27H35N7O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
• SMILES: CC(C)Oc1nc2c(cc1NC(=O)C(=CN)c1ncccn1)CN(C1CCN(C(=O)OC(C)(C)C)CC1)C2=O
• InChI: InChI=1S/C27H35N7O5/c1-16(2)38-24-20(31-23(35)19(14-28)22-29-9-6-10-30-22)13-17-15-34(25(36)21(17)32-24)18-7-11-33(12-8-18)26(37)39-27(3,4)5/h6,9-10,13-14,16,18H,7-8,11-12,15,28H2,1-5H3,(H,31,35)
• InChIKey: TWXNZHLJDABGER-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 152.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate (CID 174029305) is tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate is CC(C)Oc1nc2c(cc1NC(=O)C(=CN)c1ncccn1)CN(C1CCN(C(=O)OC(C)(C)C)CC1)C2=O.

What is the InChIKey of tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

The InChIKey is TWXNZHLJDABGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-16(2)38-24-20(31-23(35)19(14-28)22-29-9-6-10-30-22)13-17-15-34(25(36)21(17)32-24)18-7-11-33(12-8-18)26(37)39-27(3,4)5/h6,9-10,13-14,16,18H,7-8,11-12,15,28H2,1-5H3,(H,31,35).

What are the key properties of tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 174029305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).