2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

C35H50FN7O4Si2 — CID 87421838

IUPAC2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12
InChIInChI=1S/C35H50FN7O4Si2/c1-48(2,3)18-16-46-23-42(24-47-17-19-49(4,5)6)31-20-30(25-8-10-26(11-9-25)32(36)35(44)45)41-34-28(22-40-43(31)34)27-12-13-29(39-21-27)33-37-14-7-15-38-33/h7,12-15,20-22,25-26,32H,8-11,16-19,23-24H2,1-6H3,(H,44,45)
InChIKeyIXGQLSDVRLQBBT-UHFFFAOYSA-N
MW708.00 g/mol
LogP7.38
Rot. Bonds16

About 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid

2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (PubChem CID 87421838) has the molecular formula C35H50FN7O4Si2 and a molecular weight of 708.00 g/mol. Its IUPAC name is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.

Molecular Properties

Compound Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
PubChem CID87421838
Molecular FormulaC35H50FN7O4Si2
Molecular Weight708.00 g/mol
Exact Mass707.34
IUPAC Name2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12
InChIInChI=1S/C35H50FN7O4Si2/c1-48(2,3)18-16-46-23-42(24-47-17-19-49(4,5)6)31-20-30(25-8-10-26(11-9-25)32(36)35(44)45)41-34-28(22-40-43(31)34)27-12-13-29(39-21-27)33-37-14-7-15-38-33/h7,12-15,20-22,25-26,32H,8-11,16-19,23-24H2,1-6H3,(H,44,45)
InChIKeyIXGQLSDVRLQBBT-UHFFFAOYSA-N
XLogP7.38
TPSA127.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.00
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The IUPAC name of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid (CID 87421838) is 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid.
What is the SMILES notation for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The canonical SMILES for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ncccn4)nc3)cnn12.
What is the InChIKey of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
The InChIKey is IXGQLSDVRLQBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50FN7O4Si2/c1-48(2,3)18-16-46-23-42(24-47-17-19-49(4,5)6)31-20-30(25-8-10-26(11-9-25)32(36)35(44)45)41-34-28(22-40-43(31)34)27-12-13-29(39-21-27)33-37-14-7-15-38-33/h7,12-15,20-22,25-26,32H,8-11,16-19,23-24H2,1-6H3,(H,44,45).
What are the key properties of 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid?
2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid has a molecular weight of 708.00 g/mol, XLogP of 7.38, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid is sourced from PubChem (CID 87421838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).