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

C25H31N7O2 — CID 175580506

IUPACtert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(C1CC1)cn2-c1cc(C#N)n(C)c1
InChIInChI=1S/C25H31N7O2/c1-16-12-30(24(33)34-25(2,3)4)8-9-31(16)22-21-20(17-6-7-17)14-32(23(21)28-15-27-22)19-10-18(11-26)29(5)13-19/h10,13-17H,6-9,12H2,1-5H3
InChIKeyFIPIWMMOZOQTHR-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.95
Rot. Bonds3

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

tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175580506) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID175580506
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Nametert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(C1CC1)cn2-c1cc(C#N)n(C)c1
InChIInChI=1S/C25H31N7O2/c1-16-12-30(24(33)34-25(2,3)4)8-9-31(16)22-21-20(17-6-7-17)14-32(23(21)28-15-27-22)19-10-18(11-26)29(5)13-19/h10,13-17H,6-9,12H2,1-5H3
InChIKeyFIPIWMMOZOQTHR-UHFFFAOYSA-N
XLogP3.95
TPSA92.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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 (3S)-4-[5-cyclopropyl-7-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125505
(1,1,1-trifluoro-2-methylpropan-2-yl) (3R)-4-[7-(4-chlorophenyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125462
tert-butyl (3S)-4-[7-(3-fluorophenyl)-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125543
tert-butyl (3R)-4-[7-(3-chlorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125616
tert-butyl (3S)-4-[7-(3,5-difluorophenyl)-5-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125752
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-(3,5-difluorophenyl)-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125780
tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125457
tert-butyl (3S)-4-[7-(3-chlorophenyl)-5-pyrimidin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 177125529
tert-butyl (3S)-3-methyl-4-[5-(3-methylpyrazin-2-yl)-7-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 177125758
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175580506) is tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2c1c(C1CC1)cn2-c1cc(C#N)n(C)c1.
What is the InChIKey of tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is FIPIWMMOZOQTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-16-12-30(24(33)34-25(2,3)4)8-9-31(16)22-21-20(17-6-7-17)14-32(23(21)28-15-27-22)19-10-18(11-26)29(5)13-19/h10,13-17H,6-9,12H2,1-5H3.
What are the key properties of tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[7-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.95, 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-(5-cyano-1-methylpyrrol-3-yl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).