7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

C35H49N5O5SSi2 — CID 87423971

IUPAC7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C35H49N5O5SSi2/c1-47(2,3)20-16-44-25-39(26-45-17-21-48(4,5)6)35-31(24-41)33(28-14-18-46(42,43)19-15-28)38-34-30(23-37-40(34)35)29-12-13-32(36-22-29)27-10-8-7-9-11-27/h7-13,22-24,28H,14-21,25-26H2,1-6H3
InChIKeyQVHAKIVWDFMEMF-UHFFFAOYSA-N
MW708.05 g/mol
LogP6.99
Rot. Bonds15

About 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 87423971) has the molecular formula C35H49N5O5SSi2 and a molecular weight of 708.05 g/mol. Its IUPAC name is 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
PubChem CID87423971
Molecular FormulaC35H49N5O5SSi2
Molecular Weight708.05 g/mol
Exact Mass707.30
IUPAC Name7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C35H49N5O5SSi2/c1-47(2,3)20-16-44-25-39(26-45-17-21-48(4,5)6)35-31(24-41)33(28-14-18-46(42,43)19-15-28)38-34-30(23-37-40(34)35)29-12-13-32(36-22-29)27-10-8-7-9-11-27/h7-13,22-24,28H,14-21,25-26H2,1-6H3
InChIKeyQVHAKIVWDFMEMF-UHFFFAOYSA-N
XLogP6.99
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.05
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 87423971) is 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(C=O)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
The InChIKey is QVHAKIVWDFMEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O5SSi2/c1-47(2,3)20-16-44-25-39(26-45-17-21-48(4,5)6)35-31(24-41)33(28-14-18-46(42,43)19-15-28)38-34-30(23-37-40(34)35)29-12-13-32(36-22-29)27-10-8-7-9-11-27/h7-13,22-24,28H,14-21,25-26H2,1-6H3.
What are the key properties of 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?
7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 708.05 g/mol, XLogP of 6.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis(2-trimethylsilylethoxymethyl)amino]-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 87423971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).