2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;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

C41H48N12OS4 — CID 145499676

About 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;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;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 145499676) has the molecular formula C41H48N12OS4 and a molecular weight of 853.19 g/mol. Its IUPAC name is 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;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;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: 145499676
• Molecular Formula: C41H48N12OS4
• Molecular Weight: 853.19 g/mol
• Exact Mass: 852.30
• IUPAC Name: 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;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: Nc1cc(N2CCCC2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CCCC2)nc2c(SCCO)cnn12.[H]/N=C/C(=C)Sc1ccccc1
• InChI: InChI=1S/C20H22N6S2.C12H17N5OS.C9H9NS/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;1-8(7-10)11-9-5-3-2-4-6-9/h3-6,9-12H,1-2,7-8,13-14,21H2;7-8,18H,1-6,13H2;2-7,10H,1H2/b;;10-7+
• InChIKey: DZBWQLKIQZGGLS-MYSFTLDESA-N
• XLogP: 8.18
• TPSA: 166.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.19
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
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;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;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 145499676) is 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;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;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;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 Nc1cc(N2CCCC2)nc2c(N(Cc3cccs3)Cc3cccs3)cnn12.Nc1cc(N2CCCC2)nc2c(SCCO)cnn12.[H]/N=C/C(=C)Sc1ccccc1.

What is the InChIKey of 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;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 DZBWQLKIQZGGLS-MYSFTLDESA-N. The full InChI is InChI=1S/C20H22N6S2.C12H17N5OS.C9H9NS/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;1-8(7-10)11-9-5-3-2-4-6-9/h3-6,9-12H,1-2,7-8,13-14,21H2;7-8,18H,1-6,13H2;2-7,10H,1H2/b;;10-7+.

What are the key properties of 2-(7-amino-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl)sulfanylethanol;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;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 853.19 g/mol, XLogP of 8.18, 13 rotatable bonds, 4 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;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 145499676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).