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

IUPAC3-[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
SMILESC1CC(C[C@@H]1N)C2=NC3=C(C=NN3C(=C2Br)NN4C=C(C=N4)C5=C6N=C(C(=C(N6N=C5)N)Br)C7CNCCS7)Br
InChIInChI=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
InChIKeyUZDGPFKNZCJWKT-RYCVTPFZSA-N
MW753.30 g/mol
LogP2.60
Rot. Bonds5

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 753.30 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 Name3-[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 CID70951390
Molecular FormulaC24H25Br3N12S
Molecular Weight753.30 g/mol
Exact Mass751.96
IUPAC Name3-[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
SMILESC1CC(C[C@@H]1N)C2=NC3=C(C=NN3C(=C2Br)NN4C=C(C=N4)C5=C6N=C(C(=C(N6N=C5)N)Br)C7CNCCS7)Br
InChIInChI=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
InChIKeyUZDGPFKNZCJWKT-RYCVTPFZSA-N
XLogP2.60
TPSA180.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity898

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500753.30
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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 C1CC(C[C@@H]1N)C2=NC3=C(C=NN3C(=C2Br)NN4C=C(C=N4)C5=C6N=C(C(=C(N6N=C5)N)Br)C7CNCCS7)Br.
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 753.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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).