tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C27H32N10O4 — CID 118632067

About tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118632067) has the molecular formula C27H32N10O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 118632067
• Molecular Formula: C27H32N10O4
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.26
• IUPAC Name: tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cn1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1
• InChI: InChI=1S/C27H32N10O4/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33)
• InChIKey: XFECMXQIQGWUTQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 158.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118632067) is tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is Cn1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)n2)cn1.

What is the InChIKey of tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is XFECMXQIQGWUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O4/c1-27(2,3)41-26(38)35-11-9-22(10-12-35)36-16-19(13-30-36)18-5-7-20(8-6-18)31-24-23(37(39)40)15-28-25(33-24)32-21-14-29-34(4)17-21/h5-8,13-17,22H,9-12H2,1-4H3,(H2,28,31,32,33).

What are the key properties of tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 560.62 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[[2-[(1-methylpyrazol-4-yl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118632067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).