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

C20H29F2N5O2 — CID 168954037

IUPACtert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H29F2N5O2/c1-13-6-8-27(13)17-23-15-14(5-7-20(15,21)22)16(24-17)25-9-11-26(12-10-25)18(28)29-19(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyXUPZSJGUJXCPLS-ZDUSSCGKSA-N
MW409.48 g/mol
LogP3.17
Rot. Bonds2

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

tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 168954037) has the molecular formula C20H29F2N5O2 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID168954037
Molecular FormulaC20H29F2N5O2
Molecular Weight409.48 g/mol
Exact Mass409.23
IUPAC Nametert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESC[C@H]1CCN1c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H29F2N5O2/c1-13-6-8-27(13)17-23-15-14(5-7-20(15,21)22)16(24-17)25-9-11-26(12-10-25)18(28)29-19(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyXUPZSJGUJXCPLS-ZDUSSCGKSA-N
XLogP3.17
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate
CID 135271035
(R)-tert-Butyl 4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 59682823
(R)-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine 1-oxide
CID 67338667
tert-butyl 4-((5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 66844899
Tert-butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 66845039
(R)-tert-butyl 4-(7,7-difluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 66845040
4-((R)-5-fluoromethyl-6,7-dihydro-5H-cyclopentapyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 66845170
tert-Butyl 4-((5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 66845239
tert-butyl 2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 66969443
Butyl 4-(7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 68520340
tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 87214101
tert-butyl N-[1-[2-chloro-7-[(E)-4-fluoro-3-methylbut-2-enyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]-N-methylcarbamate
CID 87214291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 168954037) is tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is C[C@H]1CCN1c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is XUPZSJGUJXCPLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29F2N5O2/c1-13-6-8-27(13)17-23-15-14(5-7-20(15,21)22)16(24-17)25-9-11-26(12-10-25)18(28)29-19(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168954037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).