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

C29H40ClN5O2Si2 — CID 86664788

IUPAC5-chloro-3-(6-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(Cl)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C29H40ClN5O2Si2/c1-38(2,3)16-14-36-21-34(22-37-15-17-39(4,5)6)28-18-27(30)33-29-25(20-32-35(28)29)24-12-13-26(31-19-24)23-10-8-7-9-11-23/h7-13,18-20H,14-17,21-22H2,1-6H3
InChIKeyYTFRPGGIZPURSH-UHFFFAOYSA-N
MW582.30 g/mol
LogP7.54
Rot. Bonds13

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

5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 86664788) has the molecular formula C29H40ClN5O2Si2 and a molecular weight of 582.30 g/mol. Its IUPAC name is 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID86664788
Molecular FormulaC29H40ClN5O2Si2
Molecular Weight582.30 g/mol
Exact Mass581.24
IUPAC Name5-chloro-3-(6-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(Cl)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C29H40ClN5O2Si2/c1-38(2,3)16-14-36-21-34(22-37-15-17-39(4,5)6)28-18-27(30)33-29-25(20-32-35(28)29)24-12-13-26(31-19-24)23-10-8-7-9-11-23/h7-13,18-20H,14-17,21-22H2,1-6H3
InChIKeyYTFRPGGIZPURSH-UHFFFAOYSA-N
XLogP7.54
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.30
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 86664788) is 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-3-(6-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(Cl)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is YTFRPGGIZPURSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN5O2Si2/c1-38(2,3)16-14-36-21-34(22-37-15-17-39(4,5)6)28-18-27(30)33-29-25(20-32-35(28)29)24-12-13-26(31-19-24)23-10-8-7-9-11-23/h7-13,18-20H,14-17,21-22H2,1-6H3.
What are the key properties of 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 582.30 g/mol, XLogP of 7.54, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 86664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).