tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C28H36N4O3 — CID 156852605

IUPACtert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C3=CCOCC3)nc(Nc3ccc(C4CCCCC4)cc3)c2C1
InChIInChI=1S/C28H36N4O3/c1-28(2,3)35-27(33)32-17-23-24(18-32)30-25(21-13-15-34-16-14-21)31-26(23)29-22-11-9-20(10-12-22)19-7-5-4-6-8-19/h9-13,19H,4-8,14-18H2,1-3H3,(H,29,30,31)
InChIKeyOXEJPYZJKUTVMT-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.32
Rot. Bonds4

About tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 156852605) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID156852605
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Nametert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(C3=CCOCC3)nc(Nc3ccc(C4CCCCC4)cc3)c2C1
InChIInChI=1S/C28H36N4O3/c1-28(2,3)35-27(33)32-17-23-24(18-32)30-25(21-13-15-34-16-14-21)31-26(23)29-22-11-9-20(10-12-22)19-7-5-4-6-8-19/h9-13,19H,4-8,14-18H2,1-3H3,(H,29,30,31)
InChIKeyOXEJPYZJKUTVMT-UHFFFAOYSA-N
XLogP6.32
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 156852494
tert-butyl 4-[[2-chloro-6-(3,6-dihydro-2H-pyran-4-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 87631824
tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
CID 143935901
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166141045
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]phenyl]pyrrolidine-1-carboxylate
CID 178148027
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl 2-chloro-4-(1H-isoindol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 158166105
N-(4-cyclohexylphenyl)-2-(2-cyclopropylmorpholin-4-yl)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 156852615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 156852605) is tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(C3=CCOCC3)nc(Nc3ccc(C4CCCCC4)cc3)c2C1.
What is the InChIKey of tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is OXEJPYZJKUTVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-28(2,3)35-27(33)32-17-23-24(18-32)30-25(21-13-15-34-16-14-21)31-26(23)29-22-11-9-20(10-12-22)19-7-5-4-6-8-19/h9-13,19H,4-8,14-18H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156852605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).