5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine

C₈₉H₁₁₉Br₂ClN₃₀O₂ — CID 159427149

About 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine

5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159427149) has the molecular formula C₈₉H₁₁₉Br₂ClN₃₀O₂ and a molecular weight of 1836.40 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159427149
• Molecular Formula: C₈₉H₁₁₉Br₂ClN₃₀O₂
• Molecular Weight: 1836.40 g/mol
• Exact Mass: 1832.82
• IUPAC Name: 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cc1cnn2c(N)c(Br)c(C3CCCCC3)nc12.Cc1cnn2c(N)c(Br)c(N3CC[C@H](N)C3)nc12.Cc1cnn2c(N)c(Cl)c(N3CC[C@H](N)C3)nc12.Nc1cc(C2CCCCC2)nc2c(/C=C/c3ccccc3)cnn12.Nc1cc(C2CCCCC2)nc2c(CN3CCOCC3)cnn12.Nc1cc(C2CCCCC2)nc2c(CN3CCOCC3)cnn12
• InChI: InChI=1S/C20H22N4.2C17H25N5O.C13H17BrN4.C11H15BrN6.C11H15ClN6/c21-19-13-18(16-9-5-2-6-10-16)23-20-17(14-22-24(19)20)12-11-15-7-3-1-4-8-15;2*18-16-10-15(13-4-2-1-3-5-13)20-17-14(11-19-22(16)17)12-21-6-8-23-9-7-21;1-8-7-16-18-12(15)10(14)11(17-13(8)18)9-5-3-2-4-6-9;2*1-6-4-15-18-9(14)8(12)11(16-10(6)18)17-3-2-7(13)5-17/h1,3-4,7-8,11-14,16H,2,5-6,9-10,21H2;2*10-11,13H,1-9,12,18H2;7,9H,2-6,15H2,1H3;2*4,7H,2-3,5,13-14H2,1H3/b12-11+;;;;;/t;;;;2*7-/m....00/s1
• InChIKey: LQMXHNYLSAJCDW-IIPNUHPYSA-N
• XLogP: 14.07
• TPSA: 420.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.40
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 159427149) is 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine is Cc1cnn2c(N)c(Br)c(C3CCCCC3)nc12.Cc1cnn2c(N)c(Br)c(N3CC[C@H](N)C3)nc12.Cc1cnn2c(N)c(Cl)c(N3CC[C@H](N)C3)nc12.Nc1cc(C2CCCCC2)nc2c(/C=C/c3ccccc3)cnn12.Nc1cc(C2CCCCC2)nc2c(CN3CCOCC3)cnn12.Nc1cc(C2CCCCC2)nc2c(CN3CCOCC3)cnn12.

What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is LQMXHNYLSAJCDW-IIPNUHPYSA-N. The full InChI is InChI=1S/C20H22N4.2C17H25N5O.C13H17BrN4.C11H15BrN6.C11H15ClN6/c21-19-13-18(16-9-5-2-6-10-16)23-20-17(14-22-24(19)20)12-11-15-7-3-1-4-8-15;2*18-16-10-15(13-4-2-1-3-5-13)20-17-14(11-19-22(16)17)12-21-6-8-23-9-7-21;1-8-7-16-18-12(15)10(14)11(17-13(8)18)9-5-3-2-4-6-9;2*1-6-4-15-18-9(14)8(12)11(16-10(6)18)17-3-2-7(13)5-17/h1,3-4,7-8,11-14,16H,2,5-6,9-10,21H2;2*10-11,13H,1-9,12,18H2;7,9H,2-6,15H2,1H3;2*4,7H,2-3,5,13-14H2,1H3/b12-11+;;;;;/t;;;;2*7-/m....00/s1.

What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine?

5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1836.40 g/mol, XLogP of 14.07, 12 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-aminopyrrolidin-1-yl]-6-bromo-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;5-[(3S)-3-aminopyrrolidin-1-yl]-6-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-cyclohexyl-3-methylpyrazolo[1,5-a]pyrimidin-7-amine;bis(5-cyclohexyl-3-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine);5-cyclohexyl-3-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159427149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159427149 — identifiers, structure, computed properties (public domain)

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