azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid

C91H106BCl10N21O16S5 — CID 157246920

About azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid

azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid (PubChem CID 157246920) has the molecular formula C91H106BCl10N21O16S5 and a molecular weight of 2275.66 g/mol. Its IUPAC name is azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid.

Molecular Properties

• Compound Name: azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid
• PubChem CID: 157246920
• Molecular Formula: C91H106BCl10N21O16S5
• Molecular Weight: 2275.66 g/mol
• Exact Mass: 2269.37
• IUPAC Name: azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid
• SMILES: C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4S(C)(=O)=O)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.CS(=O)(=O)c1ccc(Cl)nc1Cl.CS(=O)(=O)c1ccc(N)nc1-c1cc2ncnc(N3CCCCC3)c2cc1Cl.CS(=O)(=O)c1ccc(N)nc1Cl.CSc1ccc(Cl)nc1Cl.Clc1cccc(Cl)n1.N
• InChI: InChI=1S/C23H32BClN4O4.C23H27ClN6O4S.C19H20ClN5O2S.C6H5Cl2NO2S.C6H5Cl2NS.C6H7ClN2O2S.C5H3Cl2N.C3H4O2.H3N/c1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-15-12-17(25)16(13-18(15)26-14-27-19)24-32-22(4,5)23(6,7)33-24;1-23(2,3)34-22(31)30-9-7-29(8-10-30)21-15-11-16(24)14(12-17(15)26-13-27-21)20-18(35(4,32)33)5-6-19(25)28-20;1-28(26,27)16-5-6-17(21)24-18(16)12-10-15-13(9-14(12)20)19(23-11-22-15)25-7-3-2-4-8-25;1-12(10,11)4-2-3-5(7)9-6(4)8;1-10-4-2-3-5(7)9-6(4)8;1-12(10,11)4-2-3-5(8)9-6(4)7;6-4-2-1-3-5(7)8-4;1-2-3(4)5;/h12-14H,8-11H2,1-7H3;5-6,11-13H,7-10H2,1-4H3,(H2,25,28);5-6,9-11H,2-4,7-8H2,1H3,(H2,21,24);2-3H,1H3;2-3H,1H3;2-3H,1H3,(H2,8,9);1-3H;2H,1H2,(H,4,5);1H3
• InChIKey: MTNPJACVNPBLOH-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 528.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 12
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.66
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid?

The IUPAC name of azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid (CID 157246920) is azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid.

What is the SMILES notation for azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid?

The canonical SMILES for azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid is C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4nc(N)ccc4S(C)(=O)=O)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.CS(=O)(=O)c1ccc(Cl)nc1Cl.CS(=O)(=O)c1ccc(N)nc1-c1cc2ncnc(N3CCCCC3)c2cc1Cl.CS(=O)(=O)c1ccc(N)nc1Cl.CSc1ccc(Cl)nc1Cl.Clc1cccc(Cl)n1.N.

What is the InChIKey of azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid?

The InChIKey is MTNPJACVNPBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BClN4O4.C23H27ClN6O4S.C19H20ClN5O2S.C6H5Cl2NO2S.C6H5Cl2NS.C6H7ClN2O2S.C5H3Cl2N.C3H4O2.H3N/c1-21(2,3)31-20(30)29-10-8-28(9-11-29)19-15-12-17(25)16(13-18(15)26-14-27-19)24-32-22(4,5)23(6,7)33-24;1-23(2,3)34-22(31)30-9-7-29(8-10-30)21-15-11-16(24)14(12-17(15)26-13-27-21)20-18(35(4,32)33)5-6-19(25)28-20;1-28(26,27)16-5-6-17(21)24-18(16)12-10-15-13(9-14(12)20)19(23-11-22-15)25-7-3-2-4-8-25;1-12(10,11)4-2-3-5(7)9-6(4)8;1-10-4-2-3-5(7)9-6(4)8;1-12(10,11)4-2-3-5(8)9-6(4)7;6-4-2-1-3-5(7)8-4;1-2-3(4)5;/h12-14H,8-11H2,1-7H3;5-6,11-13H,7-10H2,1-4H3,(H2,25,28);5-6,9-11H,2-4,7-8H2,1H3,(H2,21,24);2-3H,1H3;2-3H,1H3;2-3H,1H3,(H2,8,9);1-3H;2H,1H2,(H,4,5);1H3.

What are the key properties of azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid?

azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid has a molecular weight of 2275.66 g/mol, XLogP of 18.78, 12 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for azane;tert-butyl 4-[7-(6-amino-3-methylsulfonyl-2-pyridinyl)-6-chloroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-5-methylsulfonylpyridin-2-amine;6-(6-chloro-4-piperidin-1-ylquinazolin-7-yl)-5-methylsulfonylpyridin-2-amine;2,6-dichloro-3-methylsulfanylpyridine;2,6-dichloro-3-methylsulfonylpyridine;2,6-dichloropyridine;prop-2-enoic acid is sourced from PubChem (CID 157246920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).