5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate

C56H78Br2N18O2 — CID 157456008

About 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate

5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate (PubChem CID 157456008) has the molecular formula C56H78Br2N18O2 and a molecular weight of 1195.17 g/mol. Its IUPAC name is 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate
• PubChem CID: 157456008
• Molecular Formula: C56H78Br2N18O2
• Molecular Weight: 1195.17 g/mol
• Exact Mass: 1192.49
• IUPAC Name: 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate
• SMILES: CCCN1CCCC(c2nc3c(C4=CCC=C4)cnn3c(N)c2Br)C1.CCc1cnn2c(N)cc(N3CC[C@H](NCCNC(=O)OC(C)(C)C)C3)nc12.NCCN1CCCC(c2nc3c(C4=CCC=C4)cnn3c(N)c2Br)C1
• InChI: InChI=1S/C19H24BrN5.C19H31N7O2.C18H23BrN6/c1-2-9-24-10-5-8-14(12-24)17-16(20)18(21)25-19(23-17)15(11-22-25)13-6-3-4-7-13;1-5-13-11-23-26-15(20)10-16(24-17(13)26)25-9-6-14(12-25)21-7-8-22-18(27)28-19(2,3)4;19-15-16(13-6-3-8-24(11-13)9-7-20)23-18-14(12-4-1-2-5-12)10-22-25(18)17(15)21/h3,6-7,11,14H,2,4-5,8-10,12,21H2,1H3;10-11,14,21H,5-9,12,20H2,1-4H3,(H,22,27);1,4-5,10,13H,2-3,6-9,11,20-21H2/t;14-;/m.0./s1
• InChIKey: BTJDOAZRPUCKHG-XYKWTOECSA-N
• XLogP: 8.13
• TPSA: 254.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1195.17
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate?

The IUPAC name of 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate (CID 157456008) is 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate.

What is the SMILES notation for 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate?

The canonical SMILES for 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate is CCCN1CCCC(c2nc3c(C4=CCC=C4)cnn3c(N)c2Br)C1.CCc1cnn2c(N)cc(N3CC[C@H](NCCNC(=O)OC(C)(C)C)C3)nc12.NCCN1CCCC(c2nc3c(C4=CCC=C4)cnn3c(N)c2Br)C1.

What is the InChIKey of 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate?

The InChIKey is BTJDOAZRPUCKHG-XYKWTOECSA-N. The full InChI is InChI=1S/C19H24BrN5.C19H31N7O2.C18H23BrN6/c1-2-9-24-10-5-8-14(12-24)17-16(20)18(21)25-19(23-17)15(11-22-25)13-6-3-4-7-13;1-5-13-11-23-26-15(20)10-16(24-17(13)26)25-9-6-14(12-25)21-7-8-22-18(27)28-19(2,3)4;19-15-16(13-6-3-8-24(11-13)9-7-20)23-18-14(12-4-1-2-5-12)10-22-25(18)17(15)21/h3,6-7,11,14H,2,4-5,8-10,12,21H2,1H3;10-11,14,21H,5-9,12,20H2,1-4H3,(H,22,27);1,4-5,10,13H,2-3,6-9,11,20-21H2/t;14-;/m.0./s1.

What are the key properties of 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate?

5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate has a molecular weight of 1195.17 g/mol, XLogP of 8.13, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-aminoethyl)piperidin-3-yl]-6-bromo-3-cyclopenta-1,4-dien-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-cyclopenta-1,4-dien-1-yl-5-(1-propylpiperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;tert-butyl N-[2-[[(3S)-1-(7-amino-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 157456008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).