bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

C119H138N24O10Si2 — CID 157081990

IUPACbis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H42N6O3Si.C32H40N6O3Si.2C27H28N6O2/c1-7-31(40)37(3)27-9-8-10-28(21-27)42-33-29-22-30(25-11-13-26(14-12-25)38-17-15-36(2)16-18-38)39(32(29)34-23-35-33)24-41-19-20-43(4,5)6;1-6-30(39)35-25-8-7-9-27(20-25)41-32-28-21-29(24-10-12-26(13-11-24)37-16-14-36(2)15-17-37)38(31(28)33-22-34-32)23-40-18-19-42(3,4)5;2*1-4-25(34)32(3)21-6-5-7-22(16-21)35-27-23-17-24(30-26(23)28-18-29-27)19-8-10-20(11-9-19)33-14-12-31(2)13-15-33/h7-14,21-23H,1,15-20,24H2,2-6H3;6-13,20-22H,1,14-19,23H2,2-5H3,(H,35,39);2*4-11,16-18H,1,12-15H2,2-3H3,(H,28,29,30)
InChIKeyADQQBJGRUVHGGN-UHFFFAOYSA-N
MW2120.74 g/mol
LogP20.82
Rot. Bonds34

About bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide

bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 157081990) has the molecular formula C119H138N24O10Si2 and a molecular weight of 2120.74 g/mol. Its IUPAC name is bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound Namebis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID157081990
Molecular FormulaC119H138N24O10Si2
Molecular Weight2120.74 g/mol
Exact Mass2119.06
IUPAC Namebis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1
InChIInChI=1S/C33H42N6O3Si.C32H40N6O3Si.2C27H28N6O2/c1-7-31(40)37(3)27-9-8-10-28(21-27)42-33-29-22-30(25-11-13-26(14-12-25)38-17-15-36(2)16-18-38)39(32(29)34-23-35-33)24-41-19-20-43(4,5)6;1-6-30(39)35-25-8-7-9-27(20-25)41-32-28-21-29(24-10-12-26(13-11-24)37-16-14-36(2)15-17-37)38(31(28)33-22-34-32)23-40-18-19-42(3,4)5;2*1-4-25(34)32(3)21-6-5-7-22(16-21)35-27-23-17-24(30-26(23)28-18-29-27)19-8-10-20(11-9-19)33-14-12-31(2)13-15-33/h7-14,21-23H,1,15-20,24H2,2-6H3;6-13,20-22H,1,14-19,23H2,2-5H3,(H,35,39);2*4-11,16-18H,1,12-15H2,2-3H3,(H,28,29,30)
InChIKeyADQQBJGRUVHGGN-UHFFFAOYSA-N
XLogP20.82
TPSA315.89 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms155
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002120.74
LogP ≤ 520.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 157081990) is bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1.C=CC(=O)N(C)c1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2ncnc3c2cc(-c2ccc(N4CCN(C)CC4)cc2)n3COCC[Si](C)(C)C)c1.
What is the InChIKey of bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is ADQQBJGRUVHGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3Si.C32H40N6O3Si.2C27H28N6O2/c1-7-31(40)37(3)27-9-8-10-28(21-27)42-33-29-22-30(25-11-13-26(14-12-25)38-17-15-36(2)16-18-38)39(32(29)34-23-35-33)24-41-19-20-43(4,5)6;1-6-30(39)35-25-8-7-9-27(20-25)41-32-28-21-29(24-10-12-26(13-11-24)37-16-14-36(2)15-17-37)38(31(28)33-22-34-32)23-40-18-19-42(3,4)5;2*1-4-25(34)32(3)21-6-5-7-22(16-21)35-27-23-17-24(30-26(23)28-18-29-27)19-8-10-20(11-9-19)33-14-12-31(2)13-15-33/h7-14,21-23H,1,15-20,24H2,2-6H3;6-13,20-22H,1,14-19,23H2,2-5H3,(H,35,39);2*4-11,16-18H,1,12-15H2,2-3H3,(H,28,29,30).
What are the key properties of bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide?
bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 2120.74 g/mol, XLogP of 20.82, 34 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methyl-N-[3-[[6-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide);N-methyl-N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 157081990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).