N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine

C37H46N8OSSi — CID 66791296

IUPACN-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine
SMILESCN(C)N=Cc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3c(cnn3COCC[Si](C)(C)C)c1)cn2CCC1CCCNC1
InChIInChI=1S/C37H46N8OSSi/c1-43(2)40-23-35-39-22-32-36(42-35)31(24-44(32)14-12-26-9-8-13-38-20-26)28-17-29-21-41-45(25-46-15-16-48(3,4)5)37(29)30(18-28)34-19-27-10-6-7-11-33(27)47-34/h6-7,10-11,17-19,21-24,26,38H,8-9,12-16,20,25H2,1-5H3
InChIKeyYECQXYRDGAXQEI-UHFFFAOYSA-N
MW678.98 g/mol
LogP7.93
Rot. Bonds12

About N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine

N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine (PubChem CID 66791296) has the molecular formula C37H46N8OSSi and a molecular weight of 678.98 g/mol. Its IUPAC name is N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine
PubChem CID66791296
Molecular FormulaC37H46N8OSSi
Molecular Weight678.98 g/mol
Exact Mass678.33
IUPAC NameN-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine
SMILESCN(C)N=Cc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3c(cnn3COCC[Si](C)(C)C)c1)cn2CCC1CCCNC1
InChIInChI=1S/C37H46N8OSSi/c1-43(2)40-23-35-39-22-32-36(42-35)31(24-44(32)14-12-26-9-8-13-38-20-26)28-17-29-21-41-45(25-46-15-16-48(3,4)5)37(29)30(18-28)34-19-27-10-6-7-11-33(27)47-34/h6-7,10-11,17-19,21-24,26,38H,8-9,12-16,20,25H2,1-5H3
InChIKeyYECQXYRDGAXQEI-UHFFFAOYSA-N
XLogP7.93
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.98
LogP ≤ 57.93
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine?
The IUPAC name of N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine (CID 66791296) is N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine.
What is the SMILES notation for N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine?
The canonical SMILES for N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine is CN(C)N=Cc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3c(cnn3COCC[Si](C)(C)C)c1)cn2CCC1CCCNC1.
What is the InChIKey of N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine?
The InChIKey is YECQXYRDGAXQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8OSSi/c1-43(2)40-23-35-39-22-32-36(42-35)31(24-44(32)14-12-26-9-8-13-38-20-26)28-17-29-21-41-45(25-46-15-16-48(3,4)5)37(29)30(18-28)34-19-27-10-6-7-11-33(27)47-34/h6-7,10-11,17-19,21-24,26,38H,8-9,12-16,20,25H2,1-5H3.
What are the key properties of N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine?
N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine has a molecular weight of 678.98 g/mol, XLogP of 7.93, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[7-(1-benzothiophen-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-5-(2-piperidin-3-ylethyl)pyrrolo[3,2-d]pyrimidin-2-yl]methylideneamino]-N-methylmethanamine is sourced from PubChem (CID 66791296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).