ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate

C40H56N6O4Si2 — CID 66583613

IUPACethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)CC1
InChIInChI=1S/C40H56N6O4Si2/c1-9-50-39(47)40(2)19-17-31(18-20-40)36-33(25-41)38(45(28-48-21-23-51(3,4)5)29-49-22-24-52(6,7)8)46-37(44-36)34(27-43-46)32-15-16-35(42-26-32)30-13-11-10-12-14-30/h10-16,26-27,31H,9,17-24,28-29H2,1-8H3
InChIKeyDZIFUBYKGZWIFN-UHFFFAOYSA-N
MW741.10 g/mol
LogP8.99
Rot. Bonds16

About ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate

ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 66583613) has the molecular formula C40H56N6O4Si2 and a molecular weight of 741.10 g/mol. Its IUPAC name is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID66583613
Molecular FormulaC40H56N6O4Si2
Molecular Weight741.10 g/mol
Exact Mass740.39
IUPAC Nameethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)CC1
InChIInChI=1S/C40H56N6O4Si2/c1-9-50-39(47)40(2)19-17-31(18-20-40)36-33(25-41)38(45(28-48-21-23-51(3,4)5)29-49-22-24-52(6,7)8)46-37(44-36)34(27-43-46)32-15-16-35(42-26-32)30-13-11-10-12-14-30/h10-16,26-27,31H,9,17-24,28-29H2,1-8H3
InChIKeyDZIFUBYKGZWIFN-UHFFFAOYSA-N
XLogP8.99
TPSA114.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.10
LogP ≤ 58.99
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate (CID 66583613) is ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2C#N)CC1.
What is the InChIKey of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is DZIFUBYKGZWIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O4Si2/c1-9-50-39(47)40(2)19-17-31(18-20-40)36-33(25-41)38(45(28-48-21-23-51(3,4)5)29-49-22-24-52(6,7)8)46-37(44-36)34(27-43-46)32-15-16-35(42-26-32)30-13-11-10-12-14-30/h10-16,26-27,31H,9,17-24,28-29H2,1-8H3.
What are the key properties of ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate?
ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 741.10 g/mol, XLogP of 8.99, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyano-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 66583613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).