6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H35BrN8 — CID 143439956

About 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143439956) has the molecular formula C22H35BrN8 and a molecular weight of 491.48 g/mol. Its IUPAC name is 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 143439956
• Molecular Formula: C22H35BrN8
• Molecular Weight: 491.48 g/mol
• Exact Mass: 490.22
• IUPAC Name: 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(C)CN1CCN(C(C)C)CC(c2nc3c(C4=CN(C)NC4)cnn3c(N)c2Br)C1
• InChI: InChI=1S/C22H35BrN8/c1-14(2)10-29-6-7-30(15(3)4)13-17(12-29)20-19(23)21(24)31-22(27-20)18(9-26-31)16-8-25-28(5)11-16/h9,11,14-15,17,25H,6-8,10,12-13,24H2,1-5H3
• InChIKey: XURRVRNBVSXXNG-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 77.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 143439956) is 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CC(C)CN1CCN(C(C)C)CC(c2nc3c(C4=CN(C)NC4)cnn3c(N)c2Br)C1.

What is the InChIKey of 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is XURRVRNBVSXXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN8/c1-14(2)10-29-6-7-30(15(3)4)13-17(12-29)20-19(23)21(24)31-22(27-20)18(9-26-31)16-8-25-28(5)11-16/h9,11,14-15,17,25H,6-8,10,12-13,24H2,1-5H3.

What are the key properties of 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 491.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(2-methyl-1,5-dihydropyrazol-4-yl)-5-[1-(2-methylpropyl)-4-propan-2-yl-1,4-diazepan-6-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143439956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).