5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C81H98Br4Cl3N35OS — CID 157063960

About 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157063960) has the molecular formula C81H98Br4Cl3N35OS and a molecular weight of 2035.96 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 157063960
• Molecular Formula: C81H98Br4Cl3N35OS
• Molecular Weight: 2035.96 g/mol
• Exact Mass: 2029.42
• IUPAC Name: 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Nc1c(Br)c(N2CCNCC2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Cl)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Sc3ccccc3)cnn12.Nc1c(Cl)c(N2CC[C@H](N)C2)nc2c(Cl)cnn12.Nc1cc(C2CCCNC2)nc2c(/C=C/c3ccccc3)cnn12.Nc1cc(C2CCCNC2)nc2c(CN3CCOCC3)cnn12
• InChI: InChI=1S/C19H21N5.C16H17BrN6S.C16H24N6O.C10H12Br2N6.C10H12BrClN6.C10H12Cl2N6/c20-18-11-17(15-7-4-10-21-12-15)23-19-16(13-22-24(18)19)9-8-14-5-2-1-3-6-14;17-13-14(19)23-15(21-16(13)22-7-6-10(18)9-22)12(8-20-23)24-11-4-2-1-3-5-11;17-15-8-14(12-2-1-3-18-9-12)20-16-13(10-19-22(15)16)11-21-4-6-23-7-5-21;11-6-5-15-18-8(13)7(12)10(16-9(6)18)17-3-1-14-2-4-17;11-7-8(14)18-9(6(12)3-15-18)16-10(7)17-2-1-5(13)4-17;11-6-3-15-18-8(14)7(12)10(16-9(6)18)17-2-1-5(13)4-17/h1-3,5-6,8-9,11,13,15,21H,4,7,10,12,20H2;1-5,8,10H,6-7,9,18-19H2;8,10,12,18H,1-7,9,11,17H2;5,14H,1-4,13H2;2*3,5H,1-2,4,13-14H2/b9-8+;;;;;/t;10-;;;2*5-/m.0..00/s1
• InChIKey: ABQQCOXOZKULSI-MGDUTZEMSA-N
• XLogP: 9.99
• TPSA: 476.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2035.96
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157063960) is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-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-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Nc1c(Br)c(N2CCNCC2)nc2c(Br)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Cl)cnn12.Nc1c(Br)c(N2CC[C@H](N)C2)nc2c(Sc3ccccc3)cnn12.Nc1c(Cl)c(N2CC[C@H](N)C2)nc2c(Cl)cnn12.Nc1cc(C2CCCNC2)nc2c(/C=C/c3ccccc3)cnn12.Nc1cc(C2CCCNC2)nc2c(CN3CCOCC3)cnn12.

What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is ABQQCOXOZKULSI-MGDUTZEMSA-N. The full InChI is InChI=1S/C19H21N5.C16H17BrN6S.C16H24N6O.C10H12Br2N6.C10H12BrClN6.C10H12Cl2N6/c20-18-11-17(15-7-4-10-21-12-15)23-19-16(13-22-24(18)19)9-8-14-5-2-1-3-6-14;17-13-14(19)23-15(21-16(13)22-7-6-10(18)9-22)12(8-20-23)24-11-4-2-1-3-5-11;17-15-8-14(12-2-1-3-18-9-12)20-16-13(10-19-22(15)16)11-21-4-6-23-7-5-21;11-6-5-15-18-8(13)7(12)10(16-9(6)18)17-3-1-14-2-4-17;11-7-8(14)18-9(6(12)3-15-18)16-10(7)17-2-1-5(13)4-17;11-6-3-15-18-8(14)7(12)10(16-9(6)18)17-2-1-5(13)4-17/h1-3,5-6,8-9,11,13,15,21H,4,7,10,12,20H2;1-5,8,10H,6-7,9,18-19H2;8,10,12,18H,1-7,9,11,17H2;5,14H,1-4,13H2;2*3,5H,1-2,4,13-14H2/b9-8+;;;;;/t;10-;;;2*5-/m.0..00/s1.

What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?

5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 2035.96 g/mol, XLogP of 9.99, 12 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-3,6-dichloropyrazolo[1,5-a]pyrimidin-7-amine;3,6-dibromo-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(morpholin-4-ylmethyl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-[(E)-2-phenylethenyl]-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).