N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

C38H54N8O3Si — CID 155756405

IUPACN-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc(N3OCC[C@@H]3c3ccccc3)c3ccn(COCC[Si](C)(C)C)c3n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C38H54N8O3Si/c1-42-20-22-43(23-21-42)31-13-17-44(18-14-31)34-12-11-30(27-35(34)47-2)39-38-40-36-32(15-19-45(36)28-48-25-26-50(3,4)5)37(41-38)46-33(16-24-49-46)29-9-7-6-8-10-29/h6-12,15,19,27,31,33H,13-14,16-18,20-26,28H2,1-5H3,(H,39,40,41)/t33-/m1/s1
InChIKeySEIZTUJZNBETHR-MGBGTMOVSA-N
MW698.99 g/mol
LogP6.59
Rot. Bonds12

About N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine

N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155756405) has the molecular formula C38H54N8O3Si and a molecular weight of 698.99 g/mol. Its IUPAC name is N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID155756405
Molecular FormulaC38H54N8O3Si
Molecular Weight698.99 g/mol
Exact Mass698.41
IUPAC NameN-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2nc(N3OCC[C@@H]3c3ccccc3)c3ccn(COCC[Si](C)(C)C)c3n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C38H54N8O3Si/c1-42-20-22-43(23-21-42)31-13-17-44(18-14-31)34-12-11-30(27-35(34)47-2)39-38-40-36-32(15-19-45(36)28-48-25-26-50(3,4)5)37(41-38)46-33(16-24-49-46)29-9-7-6-8-10-29/h6-12,15,19,27,31,33H,13-14,16-18,20-26,28H2,1-5H3,(H,39,40,41)/t33-/m1/s1
InChIKeySEIZTUJZNBETHR-MGBGTMOVSA-N
XLogP6.59
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 155756405) is N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(Nc2nc(N3OCC[C@@H]3c3ccccc3)c3ccn(COCC[Si](C)(C)C)c3n2)ccc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is SEIZTUJZNBETHR-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H54N8O3Si/c1-42-20-22-43(23-21-42)31-13-17-44(18-14-31)34-12-11-30(27-35(34)47-2)39-38-40-36-32(15-19-45(36)28-48-25-26-50(3,4)5)37(41-38)46-33(16-24-49-46)29-9-7-6-8-10-29/h6-12,15,19,27,31,33H,13-14,16-18,20-26,28H2,1-5H3,(H,39,40,41)/t33-/m1/s1.
What are the key properties of N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine?
N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 698.99 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155756405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).