tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate

C23H26F2N6O4 — CID 166987662

IUPACtert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)CC1
InChIInChI=1S/C23H26F2N6O4/c1-23(2,3)35-22(34)31-9-7-12(8-10-31)27-21(33)30-19-17-15(11-26-20(17)32)28-18(29-19)16-13(24)5-4-6-14(16)25/h4-6,12H,7-11H2,1-3H3,(H,26,32)(H2,27,28,29,30,33)
InChIKeyMJVJYVKHEJOXEQ-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 166987662) has the molecular formula C23H26F2N6O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID166987662
Molecular FormulaC23H26F2N6O4
Molecular Weight488.50 g/mol
Exact Mass488.20
IUPAC Nametert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)CC1
InChIInChI=1S/C23H26F2N6O4/c1-23(2,3)35-22(34)31-9-7-12(8-10-31)27-21(33)30-19-17-15(11-26-20(17)32)28-18(29-19)16-13(24)5-4-6-14(16)25/h4-6,12H,7-11H2,1-3H3,(H,26,32)(H2,27,28,29,30,33)
InChIKeyMJVJYVKHEJOXEQ-UHFFFAOYSA-N
XLogP3.19
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate 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-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[(3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 53255515
4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 167133484
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-[[2-[4-[[2-(2,6-difluorophenyl)-5-hydroxy-6H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetyl]-methylamino]piperidine-1-carboxylate
CID 137159441
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 174146412
tert-butyl 4-[(2-methoxycarbonyl-5-methylthiophen-3-yl)carbamoylamino]piperidine-1-carboxylate
CID 123924655
ethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 59406435
tert-butyl 4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 25070782
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate (CID 166987662) is tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)CC1.
What is the InChIKey of tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is MJVJYVKHEJOXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O4/c1-23(2,3)35-22(34)31-9-7-12(8-10-31)27-21(33)30-19-17-15(11-26-20(17)32)28-18(29-19)16-13(24)5-4-6-14(16)25/h4-6,12H,7-11H2,1-3H3,(H,26,32)(H2,27,28,29,30,33).
What are the key properties of tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 488.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 166987662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).