3-[1-[[5-[(3R)-3-aminocyclopentyl]-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

C24H25Br3N12S — CID 70951390

About 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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-aminocyclopentyl]-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 70951390) has the molecular formula C24H25Br3N12S and a molecular weight of 753.33 g/mol. Its IUPAC name is 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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-aminocyclopentyl]-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: 70951390
• Molecular Formula: C24H25Br3N12S
• Molecular Weight: 753.33 g/mol
• Exact Mass: 749.96
• IUPAC Name: 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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(C5CC[C@@H](N)C5)nc5c(Br)cnn45)c3)cnn12
• InChI: InChI=1S/C24H25Br3N12S/c25-15-8-33-39-23(15)34-19(11-1-2-13(28)5-11)18(27)24(39)36-37-10-12(6-31-37)14-7-32-38-21(29)17(26)20(35-22(14)38)16-9-30-3-4-40-16/h6-8,10-11,13,16,30,36H,1-5,9,28-29H2/t11?,13-,16?/m1/s1
• InChIKey: UZDGPFKNZCJWKT-RYCVTPFZSA-N
• XLogP: 4.35
• TPSA: 154.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.33
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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-aminocyclopentyl]-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 70951390) is 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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-aminocyclopentyl]-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-aminocyclopentyl]-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(C5CC[C@@H](N)C5)nc5c(Br)cnn45)c3)cnn12.

What is the InChIKey of 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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 UZDGPFKNZCJWKT-RYCVTPFZSA-N. The full InChI is InChI=1S/C24H25Br3N12S/c25-15-8-33-39-23(15)34-19(11-1-2-13(28)5-11)18(27)24(39)36-37-10-12(6-31-37)14-7-32-38-21(29)17(26)20(35-22(14)38)16-9-30-3-4-40-16/h6-8,10-11,13,16,30,36H,1-5,9,28-29H2/t11?,13-,16?/m1/s1.

What are the key properties of 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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-aminocyclopentyl]-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 753.33 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-[(3R)-3-aminocyclopentyl]-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 70951390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).