tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate

C24H29ClN8O4 — CID 144794206

About tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 144794206) has the molecular formula C24H29ClN8O4 and a molecular weight of 529.00 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 144794206
• Molecular Formula: C24H29ClN8O4
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.20
• IUPAC Name: tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CN(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ncc(Cl)c(Nc2cccc([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C24H29ClN8O4/c1-24(2,3)37-23(34)31-10-8-17(9-11-31)32-15-19(13-27-32)30(4)22-26-14-20(25)21(29-22)28-16-6-5-7-18(12-16)33(35)36/h5-7,12-15,17H,8-11H2,1-4H3,(H,26,28,29)
• InChIKey: WFJSWFHSLWKECP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate (CID 144794206) is tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate is CN(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ncc(Cl)c(Nc2cccc([N+](=O)[O-])c2)n1.

What is the InChIKey of tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is WFJSWFHSLWKECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN8O4/c1-24(2,3)37-23(34)31-10-8-17(9-11-31)32-15-19(13-27-32)30(4)22-26-14-20(25)21(29-22)28-16-6-5-7-18(12-16)33(35)36/h5-7,12-15,17H,8-11H2,1-4H3,(H,26,28,29).

What are the key properties of tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 529.00 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 144794206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).