tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate

C26H31N7O2 — CID 177125657

IUPACtert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(C2CC2)cn3-c2cc(C#N)ccn2)C(C)(C)C1
InChIInChI=1S/C26H31N7O2/c1-25(2,3)35-24(34)31-10-11-33(26(4,5)15-31)23-21-19(18-6-7-18)14-32(22(21)29-16-30-23)20-12-17(13-27)8-9-28-20/h8-9,12,14,16,18H,6-7,10-11,15H2,1-5H3
InChIKeyYRLXZTYXCQDARZ-UHFFFAOYSA-N
MW473.58 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate

tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 177125657) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate
PubChem CID177125657
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Nametert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(C2CC2)cn3-c2cc(C#N)ccn2)C(C)(C)C1
InChIInChI=1S/C26H31N7O2/c1-25(2,3)35-24(34)31-10-11-33(26(4,5)15-31)23-21-19(18-6-7-18)14-32(22(21)29-16-30-23)20-12-17(13-27)8-9-28-20/h8-9,12,14,16,18H,6-7,10-11,15H2,1-5H3
InChIKeyYRLXZTYXCQDARZ-UHFFFAOYSA-N
XLogP4.40
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

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-[ethyl(2-methoxyethyl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580502
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-cyano-1-methylpyrrol-2-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580352
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
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 4-[5-cyclopropyl-7-(4-iodo-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580690
tert-butyl (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
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-(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-(5-cyanopyridazin-3-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580669
nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate
CID 175580907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate (CID 177125657) is tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2c(C2CC2)cn3-c2cc(C#N)ccn2)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate?
The InChIKey is YRLXZTYXCQDARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-25(2,3)35-24(34)31-10-11-33(26(4,5)15-31)23-21-19(18-6-7-18)14-32(22(21)29-16-30-23)20-12-17(13-27)8-9-28-20/h8-9,12,14,16,18H,6-7,10-11,15H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 473.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177125657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).