N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide

C30H35N5O3Si — CID 171431601

IUPACN-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccc(-c3cc4c(C)ncnc4n3COCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C30H35N5O3Si/c1-6-28(36)33-24-11-7-22(8-12-24)17-29(37)34-25-13-9-23(10-14-25)27-18-26-21(2)31-19-32-30(26)35(27)20-38-15-16-39(3,4)5/h6-14,18-19H,1,15-17,20H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyNSIQBARLSDMKSG-UHFFFAOYSA-N
MW541.73 g/mol
LogP6.02
Rot. Bonds11

About N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 171431601) has the molecular formula C30H35N5O3Si and a molecular weight of 541.73 g/mol. Its IUPAC name is N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID171431601
Molecular FormulaC30H35N5O3Si
Molecular Weight541.73 g/mol
Exact Mass541.25
IUPAC NameN-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)Nc2ccc(-c3cc4c(C)ncnc4n3COCC[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C30H35N5O3Si/c1-6-28(36)33-24-11-7-22(8-12-24)17-29(37)34-25-13-9-23(10-14-25)27-18-26-21(2)31-19-32-30(26)35(27)20-38-15-16-39(3,4)5/h6-14,18-19H,1,15-17,20H2,2-5H3,(H,33,36)(H,34,37)
InChIKeyNSIQBARLSDMKSG-UHFFFAOYSA-N
XLogP6.02
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide (CID 171431601) is N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)Nc2ccc(-c3cc4c(C)ncnc4n3COCC[Si](C)(C)C)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is NSIQBARLSDMKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3Si/c1-6-28(36)33-24-11-7-22(8-12-24)17-29(37)34-25-13-9-23(10-14-25)27-18-26-21(2)31-19-32-30(26)35(27)20-38-15-16-39(3,4)5/h6-14,18-19H,1,15-17,20H2,2-5H3,(H,33,36)(H,34,37).
What are the key properties of N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 541.73 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[4-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 171431601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).