tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate

C26H33N7O3 — CID 175983867

IUPACtert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(Nc2ncc3ncc(=O)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C26H33N7O3/c1-26(2,3)36-25(35)32-13-12-27-15-21(32)17-8-10-18(11-9-17)30-24-29-14-20-23(31-24)33(22(34)16-28-20)19-6-4-5-7-19/h8-11,14,16,19,21,27H,4-7,12-13,15H2,1-3H3,(H,29,30,31)
InChIKeyIEGHFRVJVGXHAN-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 175983867) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate
PubChem CID175983867
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Nametert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1c1ccc(Nc2ncc3ncc(=O)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C26H33N7O3/c1-26(2,3)36-25(35)32-13-12-27-15-21(32)17-8-10-18(11-9-17)30-24-29-14-20-23(31-24)33(22(34)16-28-20)19-6-4-5-7-19/h8-11,14,16,19,21,27H,4-7,12-13,15H2,1-3H3,(H,29,30,31)
InChIKeyIEGHFRVJVGXHAN-UHFFFAOYSA-N
XLogP3.93
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
CID 170695290
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
8-cyclopentyl-2-(1H-indazol-5-ylamino)pteridin-7-one
CID 163633208
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
tert-butyl (3R)-3-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 118620629
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 11432581
tert-butyl 4-[2-[(8-anilino-9-cyclohexylpurin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 172553766
tert-butyl 2-[4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 54172501
tert-butyl 2-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 71229344
ethyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11467300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate (CID 175983867) is tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1c1ccc(Nc2ncc3ncc(=O)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is IEGHFRVJVGXHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-26(2,3)36-25(35)32-13-12-27-15-21(32)17-8-10-18(11-9-17)30-24-29-14-20-23(31-24)33(22(34)16-28-20)19-6-4-5-7-19/h8-11,14,16,19,21,27H,4-7,12-13,15H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(8-cyclopentyl-7-oxopteridin-2-yl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175983867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).