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

C24H25Br3N12 — CID 70844976

About 3-[1-[[5-[(3R)-3-aminocyclopentyl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-pyrrolidin-3-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-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 70844976) has the molecular formula C24H25Br3N12 and a molecular weight of 721.26 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-pyrrolidin-3-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-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 70844976
• Molecular Formula: C24H25Br3N12
• Molecular Weight: 721.26 g/mol
• Exact Mass: 717.99
• IUPAC Name: 3-[1-[[5-[(3R)-3-aminocyclopentyl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(Br)c(C2CCNC2)nc2c(-c3cnn(Nc4c(Br)c(C5CC[C@@H](N)C5)nc5c(Br)cnn45)c3)cnn12
• InChI: InChI=1S/C24H25Br3N12/c25-16-9-33-39-23(16)35-19(11-1-2-14(28)5-11)18(27)24(39)36-37-10-13(7-31-37)15-8-32-38-21(29)17(26)20(34-22(15)38)12-3-4-30-6-12/h7-12,14,30,36H,1-6,28-29H2/t11?,12?,14-/m1/s1
• InChIKey: PFTNNKHKGVOANQ-ORHYLEIMSA-N
• XLogP: 4.05
• TPSA: 154.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.26
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-pyrrolidin-3-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-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 70844976) is 3-[1-[[5-[(3R)-3-aminocyclopentyl]-3,6-dibromopyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrazol-4-yl]-6-bromo-5-pyrrolidin-3-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-pyrrolidin-3-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-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(C2CCNC2)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-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is PFTNNKHKGVOANQ-ORHYLEIMSA-N. The full InChI is InChI=1S/C24H25Br3N12/c25-16-9-33-39-23(16)35-19(11-1-2-14(28)5-11)18(27)24(39)36-37-10-13(7-31-37)15-8-32-38-21(29)17(26)20(34-22(15)38)12-3-4-30-6-12/h7-12,14,30,36H,1-6,28-29H2/t11?,12?,14-/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-pyrrolidin-3-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-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 721.26 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 12 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-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 70844976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).