tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

C26H38F2N6O4 — CID 168954096

IUPACtert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]2C)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C26H38F2N6O4/c1-16-7-9-33(16)23-29-21-18(6-8-26(21,27)28)22(30-23)34-14-19(17(34)2)37-15-20(35)31-10-12-32(13-11-31)24(36)38-25(3,4)5/h16-17,19H,6-15H2,1-5H3/t16-,17-,19?/m0/s1
InChIKeyQIOXXAUHYUXAAJ-YGYNJSFOSA-N
MW536.62 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 168954096) has the molecular formula C26H38F2N6O4 and a molecular weight of 536.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
PubChem CID168954096
Molecular FormulaC26H38F2N6O4
Molecular Weight536.62 g/mol
Exact Mass536.29
IUPAC Nametert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]2C)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C26H38F2N6O4/c1-16-7-9-33(16)23-29-21-18(6-8-26(21,27)28)22(30-23)34-14-19(17(34)2)37-15-20(35)31-10-12-32(13-11-31)24(36)38-25(3,4)5/h16-17,19H,6-15H2,1-5H3/t16-,17-,19?/m0/s1
InChIKeyQIOXXAUHYUXAAJ-YGYNJSFOSA-N
XLogP2.79
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate (CID 168954096) is tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)[C@@H]2C)c2c(n1)C(F)(F)CC2.
What is the InChIKey of tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is QIOXXAUHYUXAAJ-YGYNJSFOSA-N. The full InChI is InChI=1S/C26H38F2N6O4/c1-16-7-9-33(16)23-29-21-18(6-8-26(21,27)28)22(30-23)34-14-19(17(34)2)37-15-20(35)31-10-12-32(13-11-31)24(36)38-25(3,4)5/h16-17,19H,6-15H2,1-5H3/t16-,17-,19?/m0/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 168954096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).