tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C68H66Cl3N19O9S4 — CID 158094369

About tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 158094369) has the molecular formula C68H66Cl3N19O9S4 and a molecular weight of 1528.03 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
• PubChem CID: 158094369
• Molecular Formula: C68H66Cl3N19O9S4
• Molecular Weight: 1528.03 g/mol
• Exact Mass: 1525.32
• IUPAC Name: tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1.CC(C)(C)OC(=O)N1CC[C@H](N)C1.CS(=O)(=O)c1nc2ccc(Oc3ccccc3)nc2s1.Clc1nccc(Nc2nc3ccc(Oc4ccccc4)nc3s2)n1.Nc1ccnc(Cl)n1
• InChI: InChI=1S/C23H21N7O2S.C16H10ClN5OS.C13H10N2O3S2.C9H18N2O2.C4H4ClN3.C3H3ClO/c1-2-20(31)30-13-11-15(14-30)25-22-24-12-10-18(27-22)28-23-26-17-8-9-19(29-21(17)33-23)32-16-6-4-3-5-7-16;17-15-18-9-8-12(20-15)21-16-19-11-6-7-13(22-14(11)24-16)23-10-4-2-1-3-5-10;1-20(16,17)13-14-10-7-8-11(15-12(10)19-13)18-9-5-3-2-4-6-9;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-4-7-2-1-3(6)8-4;1-2-3(4)5/h2-10,12,15H,1,11,13-14H2,(H2,24,25,26,27,28);1-9H,(H,18,19,20,21);2-8H,1H3;7H,4-6,10H2,1-3H3;1-2H,(H2,6,7,8);2H,1H2/t15-;;;7-;;/m0..0../s1
• InChIKey: FOMKQIGCVIWLGM-ACYRBYKSSA-N
• XLogP: 14.38
• TPSA: 371.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.03
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The IUPAC name of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 158094369) is tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

What is the SMILES notation for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The canonical SMILES for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CC[C@H](Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1.CC(C)(C)OC(=O)N1CC[C@H](N)C1.CS(=O)(=O)c1nc2ccc(Oc3ccccc3)nc2s1.Clc1nccc(Nc2nc3ccc(Oc4ccccc4)nc3s2)n1.Nc1ccnc(Cl)n1.

What is the InChIKey of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The InChIKey is FOMKQIGCVIWLGM-ACYRBYKSSA-N. The full InChI is InChI=1S/C23H21N7O2S.C16H10ClN5OS.C13H10N2O3S2.C9H18N2O2.C4H4ClN3.C3H3ClO/c1-2-20(31)30-13-11-15(14-30)25-22-24-12-10-18(27-22)28-23-26-17-8-9-19(29-21(17)33-23)32-16-6-4-3-5-7-16;17-15-18-9-8-12(20-15)21-16-19-11-6-7-13(22-14(11)24-16)23-10-4-2-1-3-5-10;1-20(16,17)13-14-10-7-8-11(15-12(10)19-13)18-9-5-3-2-4-6-9;1-9(2,3)13-8(12)11-5-4-7(10)6-11;5-4-7-2-1-3(6)8-4;1-2-3(4)5/h2-10,12,15H,1,11,13-14H2,(H2,24,25,26,27,28);1-9H,(H,18,19,20,21);2-8H,1H3;7H,4-6,10H2,1-3H3;1-2H,(H2,6,7,8);2H,1H2/t15-;;;7-;;/m0..0../s1.

What are the key properties of tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 1528.03 g/mol, XLogP of 14.38, 15 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;2-chloropyrimidin-4-amine;N-(2-chloropyrimidin-4-yl)-5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-amine;2-methylsulfonyl-5-phenoxy-[1,3]thiazolo[5,4-b]pyridine;1-[(3S)-3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 158094369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).