tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate

C25H37N5O3 — CID 156640910

IUPACtert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCC1=CC(C)C(C)C(Nc2ncc3c(n2)CN(C2CN(C(=O)OC(C)(C)C)CCC2O)C3)=C1
InChIInChI=1S/C25H37N5O3/c1-15-9-16(2)17(3)19(10-15)27-23-26-11-18-12-30(13-20(18)28-23)21-14-29(8-7-22(21)31)24(32)33-25(4,5)6/h9-11,16-17,21-22,31H,7-8,12-14H2,1-6H3,(H,26,27,28)
InChIKeyOOCGVBRNCXPRSP-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate (PubChem CID 156640910) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
PubChem CID156640910
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Nametert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCC1=CC(C)C(C)C(Nc2ncc3c(n2)CN(C2CN(C(=O)OC(C)(C)C)CCC2O)C3)=C1
InChIInChI=1S/C25H37N5O3/c1-15-9-16(2)17(3)19(10-15)27-23-26-11-18-12-30(13-20(18)28-23)21-14-29(8-7-22(21)31)24(32)33-25(4,5)6/h9-11,16-17,21-22,31H,7-8,12-14H2,1-6H3,(H,26,27,28)
InChIKeyOOCGVBRNCXPRSP-UHFFFAOYSA-N
XLogP3.69
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen
CID 156640875
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl (3R,4R)-4-hydroxy-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidine-1-carboxylate
CID 10001074
tert-butyl (3S,4S)-4-hydroxy-3-(methylamino)piperidine-1-carboxylate
CID 134482174
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate (CID 156640910) is tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate is CC1=CC(C)C(C)C(Nc2ncc3c(n2)CN(C2CN(C(=O)OC(C)(C)C)CCC2O)C3)=C1.
What is the InChIKey of tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
The InChIKey is OOCGVBRNCXPRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-15-9-16(2)17(3)19(10-15)27-23-26-11-18-12-30(13-20(18)28-23)21-14-29(8-7-22(21)31)24(32)33-25(4,5)6/h9-11,16-17,21-22,31H,7-8,12-14H2,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156640910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).