tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C27H36N8O3 — CID 175580502

IUPACtert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCN(CCOC)c1cn(-c2cc(C#N)ccn2)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C27H36N8O3/c1-7-32(12-13-37-6)21-17-35(22-14-20(15-28)8-9-29-22)25-23(21)24(30-18-31-25)34-11-10-33(16-19(34)2)26(36)38-27(3,4)5/h8-9,14,17-19H,7,10-13,16H2,1-6H3
InChIKeyMTTBZFNWGSUIQF-UHFFFAOYSA-N
MW520.64 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175580502) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID175580502
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Nametert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCCN(CCOC)c1cn(-c2cc(C#N)ccn2)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3C)c12
InChIInChI=1S/C27H36N8O3/c1-7-32(12-13-37-6)21-17-35(22-14-20(15-28)8-9-29-22)25-23(21)24(30-18-31-25)34-11-10-33(16-19(34)2)26(36)38-27(3,4)5/h8-9,14,17-19H,7,10-13,16H2,1-6H3
InChIKeyMTTBZFNWGSUIQF-UHFFFAOYSA-N
XLogP3.61
TPSA112.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

(3S)-4-[7-(4-cyano-2-pyridinyl)-5-[methyl(propan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175580558
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
tert-butyl 4-[7-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580669
tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125617
tert-butyl 4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-methylpiperazine-1-carboxylate
CID 176685324
tert-butyl (3S)-4-[7-(4-isocyano-2-pyridinyl)-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125584
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate
CID 177125657
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-2-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580352
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580506
tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125508
2-[4-[(2S,5R)-4-(3,3-dimethylbutanoyl)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carbonitrile
CID 172538662

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175580502) is tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CCN(CCOC)c1cn(-c2cc(C#N)ccn2)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3C)c12.
What is the InChIKey of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is MTTBZFNWGSUIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-7-32(12-13-37-6)21-17-35(22-14-20(15-28)8-9-29-22)25-23(21)24(30-18-31-25)34-11-10-33(16-19(34)2)26(36)38-27(3,4)5/h8-9,14,17-19H,7,10-13,16H2,1-6H3.
What are the key properties of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 520.64 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).