5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C62H75B2Cl2N21O5 — CID 158350313

About 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 158350313) has the molecular formula C62H75B2Cl2N21O5 and a molecular weight of 1286.95 g/mol. Its IUPAC name is 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

• Compound Name: 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 158350313
• Molecular Formula: C62H75B2Cl2N21O5
• Molecular Weight: 1286.95 g/mol
• Exact Mass: 1285.58
• IUPAC Name: 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: CB(O)N1CCN(c2ccc(Cl)nc2)CC1.CB(O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCOCC5)c4n3)nc2)CC1.Nc1ncc(-c2ccncc2Cl)c(NC2CCOCC2)n1.Nc1ncc2c3ccncc3n(C3CCOCC3)c2n1
• InChI: InChI=1S/C24H29BN8O2.C14H16ClN5O.C14H15N5O.C10H15BClN3O/c1-25(34)32-10-8-31(9-11-32)18-2-3-22(27-14-18)29-24-28-15-20-19-4-7-26-16-21(19)33(23(20)30-24)17-5-12-35-13-6-17;15-12-8-17-4-1-10(12)11-7-18-14(16)20-13(11)19-9-2-5-21-6-3-9;15-14-17-7-11-10-1-4-16-8-12(10)19(13(11)18-14)9-2-5-20-6-3-9;1-11(16)15-6-4-14(5-7-15)9-2-3-10(12)13-8-9/h2-4,7,14-17,34H,5-6,8-13H2,1H3,(H,27,28,29,30);1,4,7-9H,2-3,5-6H2,(H3,16,18,19,20);1,4,7-9H,2-3,5-6H2,(H2,15,17,18);2-3,8,16H,4-7H2,1H3
• InChIKey: GSFQNIORLYQENB-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 308.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1286.95
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The IUPAC name of 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 158350313) is 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

What is the SMILES notation for 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The canonical SMILES for 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CB(O)N1CCN(c2ccc(Cl)nc2)CC1.CB(O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCOCC5)c4n3)nc2)CC1.Nc1ncc(-c2ccncc2Cl)c(NC2CCOCC2)n1.Nc1ncc2c3ccncc3n(C3CCOCC3)c2n1.

What is the InChIKey of 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The InChIKey is GSFQNIORLYQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BN8O2.C14H16ClN5O.C14H15N5O.C10H15BClN3O/c1-25(34)32-10-8-31(9-11-32)18-2-3-22(27-14-18)29-24-28-15-20-19-4-7-26-16-21(19)33(23(20)30-24)17-5-12-35-13-6-17;15-12-8-17-4-1-10(12)11-7-18-14(16)20-13(11)19-9-2-5-21-6-3-9;15-14-17-7-11-10-1-4-16-8-12(10)19(13(11)18-14)9-2-5-20-6-3-9;1-11(16)15-6-4-14(5-7-15)9-2-3-10(12)13-8-9/h2-4,7,14-17,34H,5-6,8-13H2,1H3,(H,27,28,29,30);1,4,7-9H,2-3,5-6H2,(H3,16,18,19,20);1,4,7-9H,2-3,5-6H2,(H2,15,17,18);2-3,8,16H,4-7H2,1H3.

What are the key properties of 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 1286.95 g/mol, XLogP of 7.95, 11 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 158350313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).