N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

C27H32N6O2Si — CID 58597233

IUPACN-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4cn(COCC[Si](C)(C)C)c5ncnc(N)c45)cc3)nc2c1
InChIInChI=1S/C27H32N6O2Si/c1-17-12-18(2)24-22(13-17)32-27(35-24)31-20-8-6-19(7-9-20)21-14-33(16-34-10-11-36(3,4)5)26-23(21)25(28)29-15-30-26/h6-9,12-15H,10-11,16H2,1-5H3,(H,31,32)(H2,28,29,30)
InChIKeyFPPSHEDUQPENHQ-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.49
Rot. Bonds8

About N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine

N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (PubChem CID 58597233) has the molecular formula C27H32N6O2Si and a molecular weight of 500.68 g/mol. Its IUPAC name is N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
PubChem CID58597233
Molecular FormulaC27H32N6O2Si
Molecular Weight500.68 g/mol
Exact Mass500.24
IUPAC NameN-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine
SMILESCc1cc(C)c2oc(Nc3ccc(-c4cn(COCC[Si](C)(C)C)c5ncnc(N)c45)cc3)nc2c1
InChIInChI=1S/C27H32N6O2Si/c1-17-12-18(2)24-22(13-17)32-27(35-24)31-20-8-6-19(7-9-20)21-14-33(16-34-10-11-36(3,4)5)26-23(21)25(28)29-15-30-26/h6-9,12-15H,10-11,16H2,1-5H3,(H,31,32)(H2,28,29,30)
InChIKeyFPPSHEDUQPENHQ-UHFFFAOYSA-N
XLogP6.49
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine (CID 58597233) is N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is Cc1cc(C)c2oc(Nc3ccc(-c4cn(COCC[Si](C)(C)C)c5ncnc(N)c45)cc3)nc2c1.
What is the InChIKey of N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
The InChIKey is FPPSHEDUQPENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2Si/c1-17-12-18(2)24-22(13-17)32-27(35-24)31-20-8-6-19(7-9-20)21-14-33(16-34-10-11-36(3,4)5)26-23(21)25(28)29-15-30-26/h6-9,12-15H,10-11,16H2,1-5H3,(H,31,32)(H2,28,29,30).
What are the key properties of N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine?
N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine has a molecular weight of 500.68 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5,7-dimethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 58597233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).