tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate

C24H34ClN5O3 — CID 156542770

IUPACtert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(CC3CCC(n4ccc5c(Cl)ncnc54)O3)C2)C1
InChIInChI=1S/C24H34ClN5O3/c1-23(2,3)33-22(31)29-12-9-24(15-29)8-4-10-28(14-24)13-17-5-6-19(32-17)30-11-7-18-20(25)26-16-27-21(18)30/h7,11,16-17,19H,4-6,8-10,12-15H2,1-3H3
InChIKeyRMOUYAZZKHETJZ-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 156542770) has the molecular formula C24H34ClN5O3 and a molecular weight of 476.02 g/mol. Its IUPAC name is tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
PubChem CID156542770
Molecular FormulaC24H34ClN5O3
Molecular Weight476.02 g/mol
Exact Mass475.24
IUPAC Nametert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(CC3CCC(n4ccc5c(Cl)ncnc54)O3)C2)C1
InChIInChI=1S/C24H34ClN5O3/c1-23(2,3)33-22(31)29-12-9-24(15-29)8-4-10-28(14-24)13-17-5-6-19(32-17)30-11-7-18-20(25)26-16-27-21(18)30/h7,11,16-17,19H,4-6,8-10,12-15H2,1-3H3
InChIKeyRMOUYAZZKHETJZ-UHFFFAOYSA-N
XLogP4.49
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

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-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 8-[[(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]-1-oxa-4,8-diazaspiro[5.5]undecane-4-carboxylate
CID 130419081
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-[[1-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]piperidin-3-yl]methyl]carbamate
CID 156542870
tert-butyl (4E)-4-[[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methylidene]-8-azaspiro[4.5]decane-8-carboxylate
CID 130418662
5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N-methyloxolane-2-carboxamide;propane-2,2-diol
CID 145183395
tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane
CID 156857417
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
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(CC3CCC(n4ccc5c(Cl)ncnc54)O3)C2)C1.
What is the InChIKey of tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is RMOUYAZZKHETJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN5O3/c1-23(2,3)33-22(31)29-12-9-24(15-29)8-4-10-28(14-24)13-17-5-6-19(32-17)30-11-7-18-20(25)26-16-27-21(18)30/h7,11,16-17,19H,4-6,8-10,12-15H2,1-3H3.
What are the key properties of tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 476.02 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-2,9-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 156542770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).