tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

C25H33N5O2 — CID 165396855

IUPACtert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc2)CC1
InChIInChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)30-16-14-28(15-17-30)19-10-8-18(9-11-19)22-20-6-4-7-21(20)26-23(27-22)29-12-5-13-29/h8-11H,4-7,12-17H2,1-3H3
InChIKeyQHGTVOREOQPUCL-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (PubChem CID 165396855) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
PubChem CID165396855
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Nametert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc2)CC1
InChIInChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)30-16-14-28(15-17-30)19-10-8-18(9-11-19)22-20-6-4-7-21(20)26-23(27-22)29-12-5-13-29/h8-11H,4-7,12-17H2,1-3H3
InChIKeyQHGTVOREOQPUCL-UHFFFAOYSA-N
XLogP3.90
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 90317962
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate (CID 165396855) is tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is QHGTVOREOQPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-25(2,3)32-24(31)30-16-14-28(15-17-30)19-10-8-18(9-11-19)22-20-6-4-7-21(20)26-23(27-22)29-12-5-13-29/h8-11H,4-7,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 165396855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).