tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate

C26H35ClN4O2 — CID 130418662

IUPACtert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC/C2=C\C2CCC(n3ccc4c(Cl)ncnc43)C2)CC1
InChIInChI=1S/C26H35ClN4O2/c1-25(2,3)33-24(32)30-13-10-26(11-14-30)9-4-5-19(26)15-18-6-7-20(16-18)31-12-8-21-22(27)28-17-29-23(21)31/h8,12,15,17-18,20H,4-7,9-11,13-14,16H2,1-3H3/b19-15+
InChIKeyOUCVUBDRYQVCRV-XDJHFCHBSA-N
MW471.05 g/mol
LogP6.55
Rot. Bonds2

About tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 130418662) has the molecular formula C26H35ClN4O2 and a molecular weight of 471.05 g/mol. Its IUPAC name is tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID130418662
Molecular FormulaC26H35ClN4O2
Molecular Weight471.05 g/mol
Exact Mass470.24
IUPAC Nametert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC/C2=C\C2CCC(n3ccc4c(Cl)ncnc43)C2)CC1
InChIInChI=1S/C26H35ClN4O2/c1-25(2,3)33-24(32)30-13-10-26(11-14-30)9-4-5-19(26)15-18-6-7-20(16-18)31-12-8-21-22(27)28-17-29-23(21)31/h8,12,15,17-18,20H,4-7,9-11,13-14,16H2,1-3H3/b19-15+
InChIKeyOUCVUBDRYQVCRV-XDJHFCHBSA-N
XLogP6.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.05
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 4-[[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 155122231
tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 156542770
tert-butyl 1-[[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418736
tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 156542810
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
CID 167461313
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
tert-butyl 4-[4-(2-chloro-4-isocyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate;2-chloro-4-isocyanoaniline
CID 160748640
tert-butyl 4-[[(2S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-hydroxypropan-2-yloxy)oxolan-2-yl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecane-8-carboxylate
CID 155122069
tert-butyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrimido[4,5-b]indole-9-carboxylate
CID 170007662
tert-butyl 1-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-(trifluoromethyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 130418635
(2R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethenyl-2-methylcyclopentan-1-one;ethane
CID 155705593

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate (CID 130418662) is tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC/C2=C\C2CCC(n3ccc4c(Cl)ncnc43)C2)CC1.
What is the InChIKey of tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is OUCVUBDRYQVCRV-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H35ClN4O2/c1-25(2,3)33-24(32)30-13-10-26(11-14-30)9-4-5-19(26)15-18-6-7-20(16-18)31-12-8-21-22(27)28-17-29-23(21)31/h8,12,15,17-18,20H,4-7,9-11,13-14,16H2,1-3H3/b19-15+.
What are the key properties of tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 471.05 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 130418662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).