3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol

C68H76Br4N24O6 — CID 157207934

About 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol

3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol (PubChem CID 157207934) has the molecular formula C68H76Br4N24O6 and a molecular weight of 1645.13 g/mol. Its IUPAC name is 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol
• PubChem CID: 157207934
• Molecular Formula: C68H76Br4N24O6
• Molecular Weight: 1645.13 g/mol
• Exact Mass: 1640.31
• IUPAC Name: 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol
• SMILES: CC(C)(O)[C@@H]1CCCN1c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(NC3CC3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(NC3CCCC3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N[C@H]3CCC[C@@H]3O)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C19H23BrN6O2.C17H19BrN6O2.C17H19BrN6O.C15H15BrN6O/c1-19(2,27)15-6-4-8-25(15)17-9-16(26-18(23-17)14(20)11-22-26)21-10-13-5-3-7-24(28)12-13;18-12-9-20-24-16(19-8-11-3-2-6-23(26)10-11)7-15(22-17(12)24)21-13-4-1-5-14(13)25;18-14-10-20-24-16(19-9-12-4-3-7-23(25)11-12)8-15(22-17(14)24)21-13-5-1-2-6-13;16-12-8-18-22-14(17-7-10-2-1-5-21(23)9-10)6-13(20-15(12)22)19-11-3-4-11/h3,5,7,9,11-12,15,21,27H,4,6,8,10H2,1-2H3;2-3,6-7,9-10,13-14,19,25H,1,4-5,8H2,(H,21,22);3-4,7-8,10-11,13,19H,1-2,5-6,9H2,(H,21,22);1-2,5-6,8-9,11,17H,3-4,7H2,(H,19,20)/t15-;13-,14-;;/m00../s1
• InChIKey: AROFGAVRGDJCAX-KYYUYLPCSA-N
• XLogP: 9.94
• TPSA: 356.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1645.13
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The IUPAC name of 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol (CID 157207934) is 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol is CC(C)(O)[C@@H]1CCCN1c1cc(NCc2ccc[n+]([O-])c2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(NC3CC3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(NC3CCCC3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(N[C@H]3CCC[C@@H]3O)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?

The InChIKey is AROFGAVRGDJCAX-KYYUYLPCSA-N. The full InChI is InChI=1S/C19H23BrN6O2.C17H19BrN6O2.C17H19BrN6O.C15H15BrN6O/c1-19(2,27)15-6-4-8-25(15)17-9-16(26-18(23-17)14(20)11-22-26)21-10-13-5-3-7-24(28)12-13;18-12-9-20-24-16(19-8-11-3-2-6-23(26)10-11)7-15(22-17(12)24)21-13-4-1-5-14(13)25;18-14-10-20-24-16(19-9-12-4-3-7-23(25)11-12)8-15(22-17(14)24)21-13-5-1-2-6-13;16-12-8-18-22-14(17-7-10-2-1-5-21(23)9-10)6-13(20-15(12)22)19-11-3-4-11/h3,5,7,9,11-12,15,21,27H,4,6,8,10H2,1-2H3;2-3,6-7,9-10,13-14,19,25H,1,4-5,8H2,(H,21,22);3-4,7-8,10-11,13,19H,1-2,5-6,9H2,(H,21,22);1-2,5-6,8-9,11,17H,3-4,7H2,(H,19,20)/t15-;13-,14-;;/m00../s1.

What are the key properties of 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol?

3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol has a molecular weight of 1645.13 g/mol, XLogP of 9.94, 20 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-N-cyclopentyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;3-bromo-5-N-cyclopropyl-7-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;trans-(1S,2S)-2-[[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 157207934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).