tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate

C33H43ClN8O3 — CID 118427902

About tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 118427902) has the molecular formula C33H43ClN8O3 and a molecular weight of 635.21 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate
• PubChem CID: 118427902
• Molecular Formula: C33H43ClN8O3
• Molecular Weight: 635.21 g/mol
• Exact Mass: 634.31
• IUPAC Name: tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC(=O)NCCC2CCCN2c2ccc(-c3ccnc(Nc4cccc(CCl)c4)n3)cn2)CC1
• InChI: InChI=1S/C33H43ClN8O3/c1-33(2,3)45-32(44)41-18-16-40(17-19-41)23-30(43)35-13-11-27-8-5-15-42(27)29-10-9-25(22-37-29)28-12-14-36-31(39-28)38-26-7-4-6-24(20-26)21-34/h4,6-7,9-10,12,14,20,22,27H,5,8,11,13,15-19,21,23H2,1-3H3,(H,35,43)(H,36,38,39)
• InChIKey: RTIYSFVXSQDTEB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.21
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 118427902) is tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)NCCC2CCCN2c2ccc(-c3ccnc(Nc4cccc(CCl)c4)n3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate?

The InChIKey is RTIYSFVXSQDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN8O3/c1-33(2,3)45-32(44)41-18-16-40(17-19-41)23-30(43)35-13-11-27-8-5-15-42(27)29-10-9-25(22-37-29)28-12-14-36-31(39-28)38-26-7-4-6-24(20-26)21-34/h4,6-7,9-10,12,14,20,22,27H,5,8,11,13,15-19,21,23H2,1-3H3,(H,35,43)(H,36,38,39).

What are the key properties of tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 635.21 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[1-[5-[2-[3-(chloromethyl)anilino]pyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-yl]ethylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 118427902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).