3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

C23H24Br3N13S — CID 71198914

About 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine

3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71198914) has the molecular formula C23H24Br3N13S and a molecular weight of 754.31 g/mol. Its IUPAC name is 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 71198914
• Molecular Formula: C23H24Br3N13S
• Molecular Weight: 754.31 g/mol
• Exact Mass: 750.95
• IUPAC Name: 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(Br)c(C2CNCCS2)nc2c(-c3cnn(Nc4c(Br)c(N5CC[C@@H](N)C5)nc5c(Br)cnn45)c3)cnn12
• InChI: InChI=1S/C23H24Br3N13S/c24-14-7-32-39-21(14)34-22(36-3-1-12(27)10-36)17(26)23(39)35-37-9-11(5-30-37)13-6-31-38-19(28)16(25)18(33-20(13)38)15-8-29-2-4-40-15/h5-7,9,12,15,29,35H,1-4,8,10,27-28H2/t12-,15?/m1/s1
• InChIKey: IEIPCSQIZOIWEO-KEKZHRQWSA-N
• XLogP: 3.30
• TPSA: 157.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.31
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 71198914) is 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(C2CNCCS2)nc2c(-c3cnn(Nc4c(Br)c(N5CC[C@@H](N)C5)nc5c(Br)cnn45)c3)cnn12.

What is the InChIKey of 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is IEIPCSQIZOIWEO-KEKZHRQWSA-N. The full InChI is InChI=1S/C23H24Br3N13S/c24-14-7-32-39-21(14)34-22(36-3-1-12(27)10-36)17(26)23(39)35-37-9-11(5-30-37)13-6-31-38-19(28)16(25)18(33-20(13)38)15-8-29-2-4-40-15/h5-7,9,12,15,29,35H,1-4,8,10,27-28H2/t12-,15?/m1/s1.

What are the key properties of 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine?

3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 754.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-[(3R)-3-aminopyrrolidin-1-yl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71198914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).