tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene

C22H29N5O2 — CID 169130118

IUPACtert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene
SMILESC=C.C=C/C(=C\C)c1nc2c(c(-c3ccn(C)n3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H25N5O2.C2H4/c1-7-13(8-2)18-21-16-12-25(19(26)27-20(3,4)5)11-14(16)17(22-18)15-9-10-24(6)23-15;1-2/h7-10H,1,11-12H2,2-6H3;1-2H2/b13-8+;
InChIKeyVLQCHOOVGPUJKT-FNXZNAJJSA-N
MW395.51 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene

tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene (PubChem CID 169130118) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene.

Molecular Properties

Compound Nametert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene
PubChem CID169130118
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Nametert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene
SMILESC=C.C=C/C(=C\C)c1nc2c(c(-c3ccn(C)n3)n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H25N5O2.C2H4/c1-7-13(8-2)18-21-16-12-25(19(26)27-20(3,4)5)11-14(16)17(22-18)15-9-10-24(6)23-15;1-2/h7-10H,1,11-12H2,2-6H3;1-2H2/b13-8+;
InChIKeyVLQCHOOVGPUJKT-FNXZNAJJSA-N
XLogP4.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 169130195
tert-butyl 4-(1-methylpyrazol-3-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130186
tert-butyl 2-(4,4-difluorocyclohexen-1-yl)-4-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130267
tert-butyl 4-(1-methylpyrazol-3-yl)piperazine-1-carboxylate
CID 145108987
tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362
1-[4-(1-methylpyrazol-3-yl)-2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propan-1-one
CID 169130209
tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155595256
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741
tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 178142089
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 135638419
tert-butyl 3-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 148649807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene?
The IUPAC name of tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene (CID 169130118) is tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene.
What is the SMILES notation for tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene?
The canonical SMILES for tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene is C=C.C=C/C(=C\C)c1nc2c(c(-c3ccn(C)n3)n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene?
The InChIKey is VLQCHOOVGPUJKT-FNXZNAJJSA-N. The full InChI is InChI=1S/C20H25N5O2.C2H4/c1-7-13(8-2)18-21-16-12-25(19(26)27-20(3,4)5)11-14(16)17(22-18)15-9-10-24(6)23-15;1-2/h7-10H,1,11-12H2,2-6H3;1-2H2/b13-8+;.
What are the key properties of tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene?
tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene has a molecular weight of 395.51 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methylpyrazol-3-yl)-2-[(3E)-penta-1,3-dien-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethene is sourced from PubChem (CID 169130118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).