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

C28H38N4O3 — CID 156852494

IUPACtert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCCC(CC)c1ccc(Nc2nc(C3=CCOCC3)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C28H38N4O3/c1-6-8-19(7-2)20-9-11-22(12-10-20)29-26-23-17-32(27(33)35-28(3,4)5)18-24(23)30-25(31-26)21-13-15-34-16-14-21/h9-13,19H,6-8,14-18H2,1-5H3,(H,29,30,31)
InChIKeyONXRKCBQMIRIPO-UHFFFAOYSA-N
MW478.64 g/mol
LogP6.57
Rot. Bonds7

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

tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 156852494) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID156852494
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Nametert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCCC(CC)c1ccc(Nc2nc(C3=CCOCC3)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C28H38N4O3/c1-6-8-19(7-2)20-9-11-22(12-10-20)29-26-23-17-32(27(33)35-28(3,4)5)18-24(23)30-25(31-26)21-13-15-34-16-14-21/h9-13,19H,6-8,14-18H2,1-5H3,(H,29,30,31)
InChIKeyONXRKCBQMIRIPO-UHFFFAOYSA-N
XLogP6.57
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-(4-cyclohexylanilino)-2-(3,6-dihydro-2H-pyran-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 156852605
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851
tert-butyl 3-methyl-3-(4-pentan-3-ylbenzoyl)azetidine-1-carboxylate
CID 168787841
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
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-chloro-4-(1H-isoindol-5-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 158166105
tert-butyl 3-benzhydryl-2-ethyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25098296
tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69451467
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 7-(pentan-2-ylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 107249287
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 (3S,4R)-3-(3,6-dihydro-2H-pyran-4-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 178202810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCCC(CC)c1ccc(Nc2nc(C3=CCOCC3)nc3c2CN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is ONXRKCBQMIRIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-6-8-19(7-2)20-9-11-22(12-10-20)29-26-23-17-32(27(33)35-28(3,4)5)18-24(23)30-25(31-26)21-13-15-34-16-14-21/h9-13,19H,6-8,14-18H2,1-5H3,(H,29,30,31).
What are the key properties of tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,6-dihydro-2H-pyran-4-yl)-4-(4-hexan-3-ylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156852494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).