tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

C49H64Cl2F2N18O7 — CID 158326894

IUPACtert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2N)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C23H26F2N8O.C13H18ClN5O4.C13H20ClN5O2/c1-3-19(34)32-7-6-15(13-32)33-14-27-17-12-26-23(29-22(17)33)28-16-4-5-18(21(25)20(16)24)31-10-8-30(2)9-11-31;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;1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h3-5,12,14-15H,1,6-11,13H2,2H3,(H,26,28,29);6,8H,4-5,7H2,1-3H3,(H,15,16,17);6,8H,4-5,7,15H2,1-3H3,(H,16,17,18)
InChIKeyGPNDXANWCCECHX-UHFFFAOYSA-N
MW1126.07 g/mol
LogP7.15
Rot. Bonds10

About tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one

tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 158326894) has the molecular formula C49H64Cl2F2N18O7 and a molecular weight of 1126.07 g/mol. Its IUPAC name is tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nametert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID158326894
Molecular FormulaC49H64Cl2F2N18O7
Molecular Weight1126.07 g/mol
Exact Mass1124.46
IUPAC Nametert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2N)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C23H26F2N8O.C13H18ClN5O4.C13H20ClN5O2/c1-3-19(34)32-7-6-15(13-32)33-14-27-17-12-26-23(29-22(17)33)28-16-4-5-18(21(25)20(16)24)31-10-8-30(2)9-11-31;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;1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h3-5,12,14-15H,1,6-11,13H2,2H3,(H,26,28,29);6,8H,4-5,7H2,1-3H3,(H,15,16,17);6,8H,4-5,7,15H2,1-3H3,(H,16,17,18)
InChIKeyGPNDXANWCCECHX-UHFFFAOYSA-N
XLogP7.15
TPSA286.28 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.07
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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'}

Analyze tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

Tert-butyl 3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
CID 159854485
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1H-pyrimidin-6-one
CID 157383475
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
Tert-butyl 3-(2-chloropurin-9-yl)pyrrolidine-1-carboxylate;tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;2,3-difluoro-4-(4-methylpiperazin-1-yl)aniline
CID 157859879
Ethyl 4-(6-amino-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate;methane
CID 157922309
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1H-pyrimidin-6-one;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(3R)-pyrrolidin-3-yl]pyrimidin-4-amine
CID 158101492
tert-butyl (3R)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate
CID 158200603
tert-butyl (3S)-3-[[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]methyl]piperidine-1-carboxylate;[4-chloro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-5-yl]-oxidoazanium;[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylamino]pyrimidin-5-yl]-oxidoazanium;dihydrate
CID 158200604
1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine;prop-2-enoyl chloride
CID 158990294
Tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(5-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[8-(2-fluorophenyl)purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 160357784
tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine;2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-1H-pyrimidin-6-one
CID 160634509
tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine
CID 160764956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 158326894) is tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2N)C1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GPNDXANWCCECHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O.C13H18ClN5O4.C13H20ClN5O2/c1-3-19(34)32-7-6-15(13-32)33-14-27-17-12-26-23(29-22(17)33)28-16-4-5-18(21(25)20(16)24)31-10-8-30(2)9-11-31;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;1-13(2,3)21-12(20)19-5-4-8(7-19)17-10-9(15)6-16-11(14)18-10/h3-5,12,14-15H,1,6-11,13H2,2H3,(H,26,28,29);6,8H,4-5,7H2,1-3H3,(H,15,16,17);6,8H,4-5,7,15H2,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one?
tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1126.07 g/mol, XLogP of 7.15, 10 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-amino-2-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158326894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).