4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid

C38H47N9O5Si — CID 174050423

IUPAC4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1cc(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)O)CC4)nc2)n3COCC[Si](C)(C)C)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1
InChIInChI=1S/C38H47N9O5Si/c1-24-19-26(7-9-28(24)25(2)42-34(48)35-43-36(44-52-35)38(3)11-12-38)32-29-20-30(47(33(29)41-22-40-32)23-51-17-18-53(4,5)6)27-8-10-31(39-21-27)45-13-15-46(16-14-45)37(49)50/h7-10,19-22,25H,11-18,23H2,1-6H3,(H,42,48)(H,49,50)/t25-/m1/s1
InChIKeyIOOUOHXAZXGXNK-RUZDIDTESA-N
MW737.94 g/mol
LogP6.51
Rot. Bonds12

About 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 174050423) has the molecular formula C38H47N9O5Si and a molecular weight of 737.94 g/mol. Its IUPAC name is 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID174050423
Molecular FormulaC38H47N9O5Si
Molecular Weight737.94 g/mol
Exact Mass737.35
IUPAC Name4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1cc(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)O)CC4)nc2)n3COCC[Si](C)(C)C)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1
InChIInChI=1S/C38H47N9O5Si/c1-24-19-26(7-9-28(24)25(2)42-34(48)35-43-36(44-52-35)38(3)11-12-38)32-29-20-30(47(33(29)41-22-40-32)23-51-17-18-53(4,5)6)27-8-10-31(39-21-27)45-13-15-46(16-14-45)37(49)50/h7-10,19-22,25H,11-18,23H2,1-6H3,(H,42,48)(H,49,50)/t25-/m1/s1
InChIKeyIOOUOHXAZXGXNK-RUZDIDTESA-N
XLogP6.51
TPSA164.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.94
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 174050423) is 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid is Cc1cc(-c2ncnc3c2cc(-c2ccc(N4CCN(C(=O)O)CC4)nc2)n3COCC[Si](C)(C)C)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1.
What is the InChIKey of 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is IOOUOHXAZXGXNK-RUZDIDTESA-N. The full InChI is InChI=1S/C38H47N9O5Si/c1-24-19-26(7-9-28(24)25(2)42-34(48)35-43-36(44-52-35)38(3)11-12-38)32-29-20-30(47(33(29)41-22-40-32)23-51-17-18-53(4,5)6)27-8-10-31(39-21-27)45-13-15-46(16-14-45)37(49)50/h7-10,19-22,25H,11-18,23H2,1-6H3,(H,42,48)(H,49,50)/t25-/m1/s1.
What are the key properties of 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 737.94 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[3-methyl-4-[(1R)-1-[[3-(1-methylcyclopropyl)-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174050423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).