5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C34H49N5O4SSi2 — CID 66897754

IUPAC5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCS(=O)(=O)CC2)nc2c(-c3cnccc3-c3ccccc3)cnn12
InChIInChI=1S/C34H49N5O4SSi2/c1-45(2,3)20-16-42-25-38(26-43-17-21-46(4,5)6)33-22-32(28-13-18-44(40,41)19-14-28)37-34-31(24-36-39(33)34)30-23-35-15-12-29(30)27-10-8-7-9-11-27/h7-12,15,22-24,28H,13-14,16-21,25-26H2,1-6H3
InChIKeyQXUMSWIKCJUYIS-UHFFFAOYSA-N
MW680.04 g/mol
LogP7.18
Rot. Bonds14

About 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66897754) has the molecular formula C34H49N5O4SSi2 and a molecular weight of 680.04 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66897754
Molecular FormulaC34H49N5O4SSi2
Molecular Weight680.04 g/mol
Exact Mass679.30
IUPAC Name5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCS(=O)(=O)CC2)nc2c(-c3cnccc3-c3ccccc3)cnn12
InChIInChI=1S/C34H49N5O4SSi2/c1-45(2,3)20-16-42-25-38(26-43-17-21-46(4,5)6)33-22-32(28-13-18-44(40,41)19-14-28)37-34-31(24-36-39(33)34)30-23-35-15-12-29(30)27-10-8-7-9-11-27/h7-12,15,22-24,28H,13-14,16-21,25-26H2,1-6H3
InChIKeyQXUMSWIKCJUYIS-UHFFFAOYSA-N
XLogP7.18
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.04
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 66897754) is 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCS(=O)(=O)CC2)nc2c(-c3cnccc3-c3ccccc3)cnn12.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QXUMSWIKCJUYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O4SSi2/c1-45(2,3)20-16-42-25-38(26-43-17-21-46(4,5)6)33-22-32(28-13-18-44(40,41)19-14-28)37-34-31(24-36-39(33)34)30-23-35-15-12-29(30)27-10-8-7-9-11-27/h7-12,15,22-24,28H,13-14,16-21,25-26H2,1-6H3.
What are the key properties of 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 680.04 g/mol, XLogP of 7.18, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-3-(4-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66897754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).