tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

C50H66Cl3FN18O10 — CID 157496884

About tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 157496884) has the molecular formula C50H66Cl3FN18O10 and a molecular weight of 1204.55 g/mol. Its IUPAC name is tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 157496884
• Molecular Formula: C50H66Cl3FN18O10
• Molecular Weight: 1204.55 g/mol
• Exact Mass: 1202.43
• IUPAC Name: tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1.CC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1.O=[N+]([O-])c1cnc(Cl)nc1Cl
• InChI: InChI=1S/C24H29FN8O2.C13H18ClN5O4.C9H18N2O2.C4HCl2N3O2/c1-2-22(35)32-6-5-18(15-32)33-16-27-21-14-26-24(29-23(21)33)28-20-4-3-17(13-19(20)25)31-9-7-30(8-10-31)11-12-34;1-13(2,3)23-12(20)18-5-4-8(7-18)16-10-9(19(21)22)6-15-11(14)17-10;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-3-2(9(10)11)1-7-4(6)8-3/h2-4,13-14,16,18,34H,1,5-12,15H2,(H,26,28,29);6,8H,4-5,7H2,1-3H3,(H,15,16,17);7H,4-6,10H2,1-3H3;1H
• InChIKey: BXYCPRDLTUKXJI-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 337.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.55
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 157496884) is tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4F)nc32)C1.CC(C)(C)OC(=O)N1CCC(N)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1.O=[N+]([O-])c1cnc(Cl)nc1Cl.

What is the InChIKey of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is BXYCPRDLTUKXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O2.C13H18ClN5O4.C9H18N2O2.C4HCl2N3O2/c1-2-22(35)32-6-5-18(15-32)33-16-27-21-14-26-24(29-23(21)33)28-20-4-3-17(13-19(20)25)31-9-7-30(8-10-31)11-12-34;1-13(2,3)23-12(20)18-5-4-8(7-18)16-10-9(19(21)22)6-15-11(14)17-10;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-3-2(9(10)11)1-7-4(6)8-3/h2-4,13-14,16,18,34H,1,5-12,15H2,(H,26,28,29);6,8H,4-5,7H2,1-3H3,(H,15,16,17);7H,4-6,10H2,1-3H3;1H.

What are the key properties of tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?

tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1204.55 g/mol, XLogP of 6.89, 11 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157496884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).