N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide

C33H41ClFN7O4Si — CID 58408000

IUPACN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H41ClFN7O4Si/c1-7-29(43)36-23-16-22(35)17-25(18-23)46-32-30-26(34)20-42(21-45-14-15-47(4,5)6)31(30)38-33(39-32)37-27-9-8-24(19-28(27)44-3)41-12-10-40(2)11-13-41/h7-9,16-20H,1,10-15,21H2,2-6H3,(H,36,43)(H,37,38,39)
InChIKeyYBPKPAJAYRSETG-UHFFFAOYSA-N
MW682.27 g/mol
LogP6.96
Rot. Bonds13

About N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide

N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide (PubChem CID 58408000) has the molecular formula C33H41ClFN7O4Si and a molecular weight of 682.27 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide
PubChem CID58408000
Molecular FormulaC33H41ClFN7O4Si
Molecular Weight682.27 g/mol
Exact Mass681.27
IUPAC NameN-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H41ClFN7O4Si/c1-7-29(43)36-23-16-22(35)17-25(18-23)46-32-30-26(34)20-42(21-45-14-15-47(4,5)6)31(30)38-33(39-32)37-27-9-8-24(19-28(27)44-3)41-12-10-40(2)11-13-41/h7-9,16-20H,1,10-15,21H2,2-6H3,(H,36,43)(H,37,38,39)
InChIKeyYBPKPAJAYRSETG-UHFFFAOYSA-N
XLogP6.96
TPSA106.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.27
LogP ≤ 56.96
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide (CID 58408000) is N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2c(Cl)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?
The InChIKey is YBPKPAJAYRSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClFN7O4Si/c1-7-29(43)36-23-16-22(35)17-25(18-23)46-32-30-26(34)20-42(21-45-14-15-47(4,5)6)31(30)38-33(39-32)37-27-9-8-24(19-28(27)44-3)41-12-10-40(2)11-13-41/h7-9,16-20H,1,10-15,21H2,2-6H3,(H,36,43)(H,37,38,39).
What are the key properties of N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide?
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide has a molecular weight of 682.27 g/mol, XLogP of 6.96, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 58408000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).