[4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde

C30H28BrN9O3S — CID 143550891

About [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde

[4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde (PubChem CID 143550891) has the molecular formula C30H28BrN9O3S and a molecular weight of 674.59 g/mol. Its IUPAC name is [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde.

Molecular Properties

• Compound Name: [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde
• PubChem CID: 143550891
• Molecular Formula: C30H28BrN9O3S
• Molecular Weight: 674.59 g/mol
• Exact Mass: 673.12
• IUPAC Name: [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde
• SMILES: C=O.NOc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCCN(c4ncccn4)CC3)cc1Br)CC2
• InChI: InChI=1S/C29H26BrN9O2S.CH2O/c30-21-16-18(27(40)37-12-3-13-38(15-14-37)28-33-10-2-11-34-28)5-8-23(21)39-25-20(24(36-39)19-4-1-9-32-17-19)6-7-22-26(25)42-29(35-22)41-31;1-2/h1-2,4-5,8-11,16-17H,3,6-7,12-15,31H2;1H2
• InChIKey: YRAYIRYHZRUEOO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 145.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde?

The IUPAC name of [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde (CID 143550891) is [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde.

What is the SMILES notation for [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde?

The canonical SMILES for [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde is C=O.NOc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCCN(c4ncccn4)CC3)cc1Br)CC2.

What is the InChIKey of [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde?

The InChIKey is YRAYIRYHZRUEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN9O2S.CH2O/c30-21-16-18(27(40)37-12-3-13-38(15-14-37)28-33-10-2-11-34-28)5-8-23(21)39-25-20(24(36-39)19-4-1-9-32-17-19)6-7-22-26(25)42-29(35-22)41-31;1-2/h1-2,4-5,8-11,16-17H,3,6-7,12-15,31H2;1H2.

What are the key properties of [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde?

[4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde has a molecular weight of 674.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(7-aminooxy-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-3-bromophenyl]-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone;formaldehyde is sourced from PubChem (CID 143550891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).