tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole

C52H57Cl3N14O4 — CID 161437363

About tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole

tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole (PubChem CID 161437363) has the molecular formula C52H57Cl3N14O4 and a molecular weight of 1048.48 g/mol. Its IUPAC name is tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole.

Molecular Properties

• Compound Name: tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole
• PubChem CID: 161437363
• Molecular Formula: C52H57Cl3N14O4
• Molecular Weight: 1048.48 g/mol
• Exact Mass: 1046.38
• IUPAC Name: tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole
• SMILES: CC(C)(C)OC(=O)Nc1cncc(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)c1.ClCCCn1cccn1.Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1
• InChI: InChI=1S/C25H28ClN5O4.C21H20ClN7.C6H9ClN2/c1-24(2,3)34-22(32)29-18-10-16(12-27-13-18)20-14-28-15-21(30-20)31(23(33)35-25(4,5)6)19-9-7-8-17(26)11-19;22-17-4-1-5-18(11-17)27-21-15-24-14-20(28-21)16-10-19(13-23-12-16)25-6-2-8-29-9-3-7-26-29;7-3-1-5-9-6-2-4-8-9/h7-15H,1-6H3,(H,29,32);1,3-5,7,9-15,25H,2,6,8H2,(H,27,28);2,4,6H,1,3,5H2
• InChIKey: VYVALYWVIWIOSL-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 204.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.48
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole?

The IUPAC name of tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole (CID 161437363) is tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole.

What is the SMILES notation for tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole?

The canonical SMILES for tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole is CC(C)(C)OC(=O)Nc1cncc(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)c1.ClCCCn1cccn1.Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1.

What is the InChIKey of tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole?

The InChIKey is VYVALYWVIWIOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4.C21H20ClN7.C6H9ClN2/c1-24(2,3)34-22(32)29-18-10-16(12-27-13-18)20-14-28-15-21(30-20)31(23(33)35-25(4,5)6)19-9-7-8-17(26)11-19;22-17-4-1-5-18(11-17)27-21-15-24-14-20(28-21)16-10-19(13-23-12-16)25-6-2-8-29-9-3-7-26-29;7-3-1-5-9-6-2-4-8-9/h7-15H,1-6H3,(H,29,32);1,3-5,7,9-15,25H,2,6,8H2,(H,27,28);2,4,6H,1,3,5H2.

What are the key properties of tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole?

tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole has a molecular weight of 1048.48 g/mol, XLogP of 12.76, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-chlorophenyl)-N-[6-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]pyrazin-2-yl]carbamate;N-(3-chlorophenyl)-6-[5-(3-pyrazol-1-ylpropylamino)-3-pyridinyl]pyrazin-2-amine;1-(3-chloropropyl)pyrazole is sourced from PubChem (CID 161437363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).