5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C89H105Br3Cl2FN41S — CID 160902940

About 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 160902940) has the molecular formula C89H105Br3Cl2FN41S and a molecular weight of 2110.79 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 160902940
• Molecular Formula: C89H105Br3Cl2FN41S
• Molecular Weight: 2110.79 g/mol
• Exact Mass: 2105.61
• IUPAC Name: 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCNC4)nc23)cn1.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(-c3ccsc3)cnn12
• InChI: InChI=1S/2C15H18BrN7.2C15H18ClN7.C15H18FN7.C14H15BrN6S/c5*1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9;15-11-12(17)21-13(10(5-18-21)8-2-4-22-7-8)19-14(11)20-3-1-9(16)6-20/h5*6-9,18H,2-5,17H2,1H3;2,4-5,7,9H,1,3,6,16-17H2/t;;;;;9-/m.....0/s1
• InChIKey: SPTHUSRBUFLJNM-CSMHBTNZSA-N
• XLogP: 11.21
• TPSA: 515.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2110.79
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 160902940) is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCNC4)nc23)cn1.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(-c3ccsc3)cnn12.

What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is SPTHUSRBUFLJNM-CSMHBTNZSA-N. The full InChI is InChI=1S/2C15H18BrN7.2C15H18ClN7.C15H18FN7.C14H15BrN6S/c5*1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9;15-11-12(17)21-13(10(5-18-21)8-2-4-22-7-8)19-14(11)20-3-1-9(16)6-20/h5*6-9,18H,2-5,17H2,1H3;2,4-5,7,9H,1,3,6,16-17H2/t;;;;;9-/m.....0/s1.

What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2110.79 g/mol, XLogP of 11.21, 12 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;bis(6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 160902940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).