tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate

C29H38N6O6 — CID 90421647

IUPACtert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2nc(-c3ccc(N)cc3)nc(C3CC3)c12
InChIInChI=1S/C29H38N6O6/c1-27(2,3)39-24(36)34(25(37)40-28(4,5)6)23-19-20(16-10-11-16)31-21(17-12-14-18(30)15-13-17)32-22(19)35(33-23)26(38)41-29(7,8)9/h12-16H,10-11,30H2,1-9H3
InChIKeyJLXSZEIJAQWFCH-UHFFFAOYSA-N
MW566.66 g/mol
LogP6.41
Rot. Bonds3

About tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate

tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate (PubChem CID 90421647) has the molecular formula C29H38N6O6 and a molecular weight of 566.66 g/mol. Its IUPAC name is tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate
PubChem CID90421647
Molecular FormulaC29H38N6O6
Molecular Weight566.66 g/mol
Exact Mass566.29
IUPAC Nametert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2nc(-c3ccc(N)cc3)nc(C3CC3)c12
InChIInChI=1S/C29H38N6O6/c1-27(2,3)39-24(36)34(25(37)40-28(4,5)6)23-19-20(16-10-11-16)31-21(17-12-14-18(30)15-13-17)32-22(19)35(33-23)26(38)41-29(7,8)9/h12-16H,10-11,30H2,1-9H3
InChIKeyJLXSZEIJAQWFCH-UHFFFAOYSA-N
XLogP6.41
TPSA151.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate (CID 90421647) is tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2nc(-c3ccc(N)cc3)nc(C3CC3)c12.
What is the InChIKey of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
The InChIKey is JLXSZEIJAQWFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6/c1-27(2,3)39-24(36)34(25(37)40-28(4,5)6)23-19-20(16-10-11-16)31-21(17-12-14-18(30)15-13-17)32-22(19)35(33-23)26(38)41-29(7,8)9/h12-16H,10-11,30H2,1-9H3.
What are the key properties of tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate?
tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate has a molecular weight of 566.66 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 90421647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).