2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine

C42H50N12OS4 — CID 145499678

About 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine

2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine (PubChem CID 145499678) has the molecular formula C42H50N12OS4 and a molecular weight of 867.21 g/mol. Its IUPAC name is 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine.

Molecular Properties

• Compound Name: 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
• PubChem CID: 145499678
• Molecular Formula: C42H50N12OS4
• Molecular Weight: 867.21 g/mol
• Exact Mass: 866.31
• IUPAC Name: 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine
• SMILES: C=C(/C=N/C)Sc1ccccc1.Nc1cc(N2CCCC2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CCCC2)nc2c(SCCO)cnn12
• InChI: InChI=1S/C20H22N6S2.C12H17N5OS.C10H11NS/c21-18-11-19(24-7-1-2-8-24)23-20-17(12-22-26(18)20)25(13-15-5-3-9-27-15)14-16-6-4-10-28-16;13-10-7-11(16-3-1-2-4-16)15-12-9(19-6-5-18)8-14-17(10)12;1-9(8-11-2)12-10-6-4-3-5-7-10/h3-6,9-12H,1-2,7-8,13-14,21H2;7-8,18H,1-6,13H2;3-8H,1H2,2H3/b;;11-8+
• InChIKey: IMFLWQAHFKQPFA-PMMGMILWSA-N
• XLogP: 8.23
• TPSA: 154.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.21
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine?

The IUPAC name of 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine (CID 145499678) is 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine.

What is the SMILES notation for 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine?

The canonical SMILES for 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine is C=C(/C=N/C)Sc1ccccc1.Nc1cc(N2CCCC2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CCCC2)nc2c(SCCO)cnn12.

What is the InChIKey of 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine?

The InChIKey is IMFLWQAHFKQPFA-PMMGMILWSA-N. The full InChI is InChI=1S/C20H22N6S2.C12H17N5OS.C10H11NS/c21-18-11-19(24-7-1-2-8-24)23-20-17(12-22-26(18)20)25(13-15-5-3-9-27-15)14-16-6-4-10-28-16;13-10-7-11(16-3-1-2-4-16)15-12-9(19-6-5-18)8-14-17(10)12;1-9(8-11-2)12-10-6-4-3-5-7-10/h3-6,9-12H,1-2,7-8,13-14,21H2;7-8,18H,1-6,13H2;3-8H,1H2,2H3/b;;11-8+.

What are the key properties of 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine?

2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine has a molecular weight of 867.21 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;N-methyl-2-phenylsulfanylprop-2-en-1-imine;5-pyrrolidin-1-yl-3-N,3-N-bis(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3,7-diamine is sourced from PubChem (CID 145499678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).