5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C36H51N5O4SSi2 — CID 67513578

IUPAC5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=Cc1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C36H51N5O4SSi2/c1-8-31-34(29-16-20-46(42,43)21-17-29)39-35-32(30-14-15-33(37-24-30)28-12-10-9-11-13-28)25-38-41(35)36(31)40(26-44-18-22-47(2,3)4)27-45-19-23-48(5,6)7/h8-15,24-25,29H,1,16-23,26-27H2,2-7H3
InChIKeyCPHXZEGQBXDPGY-UHFFFAOYSA-N
MW706.07 g/mol
LogP7.82
Rot. Bonds15

About 5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 67513578) has the molecular formula C36H51N5O4SSi2 and a molecular weight of 706.07 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID67513578
Molecular FormulaC36H51N5O4SSi2
Molecular Weight706.07 g/mol
Exact Mass705.32
IUPAC Name5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=Cc1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C36H51N5O4SSi2/c1-8-31-34(29-16-20-46(42,43)21-17-29)39-35-32(30-14-15-33(37-24-30)28-12-10-9-11-13-28)25-38-41(35)36(31)40(26-44-18-22-47(2,3)4)27-45-19-23-48(5,6)7/h8-15,24-25,29H,1,16-23,26-27H2,2-7H3
InChIKeyCPHXZEGQBXDPGY-UHFFFAOYSA-N
XLogP7.82
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.07
LogP ≤ 57.82
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)-6-ethenyl-3-(6-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)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 67513578) is 5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-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)-6-ethenyl-3-(6-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)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is C=Cc1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CPHXZEGQBXDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O4SSi2/c1-8-31-34(29-16-20-46(42,43)21-17-29)39-35-32(30-14-15-33(37-24-30)28-12-10-9-11-13-28)25-38-41(35)36(31)40(26-44-18-22-47(2,3)4)27-45-19-23-48(5,6)7/h8-15,24-25,29H,1,16-23,26-27H2,2-7H3.
What are the key properties of 5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,1-dioxothian-4-yl)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 706.07 g/mol, XLogP of 7.82, 15 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)-6-ethenyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 67513578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).