tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane

C29H50N6O2 — CID 156857417

IUPACtert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane
SMILESCC.CC.Cc1cn(C2CCC(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)C3)CC2)c2ncnc(N)c12
InChIInChI=1S/C25H38N6O2.2C2H6/c1-17-13-31(22-20(17)21(26)27-16-28-22)19-7-5-18(6-8-19)29-11-9-25(14-29)10-12-30(15-25)23(32)33-24(2,3)4;2*1-2/h13,16,18-19H,5-12,14-15H2,1-4H3,(H2,26,27,28);2*1-2H3
InChIKeyMNJDHGOIDDNHDP-UHFFFAOYSA-N
MW514.76 g/mol
LogP6.19
Rot. Bonds2

About tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane

tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane (PubChem CID 156857417) has the molecular formula C29H50N6O2 and a molecular weight of 514.76 g/mol. Its IUPAC name is tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane
PubChem CID156857417
Molecular FormulaC29H50N6O2
Molecular Weight514.76 g/mol
Exact Mass514.40
IUPAC Nametert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane
SMILESCC.CC.Cc1cn(C2CCC(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)C3)CC2)c2ncnc(N)c12
InChIInChI=1S/C25H38N6O2.2C2H6/c1-17-13-31(22-20(17)21(26)27-16-28-22)19-7-5-18(6-8-19)29-11-9-25(14-29)10-12-30(15-25)23(32)33-24(2,3)4;2*1-2/h13,16,18-19H,5-12,14-15H2,1-4H3,(H2,26,27,28);2*1-2H3
InChIKeyMNJDHGOIDDNHDP-UHFFFAOYSA-N
XLogP6.19
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 7-cyclopropyl-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 90426746
tert-butyl 7-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;tert-butyl 7-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;7-[4-(2,7-diazaspiro[4.4]nonan-2-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;(4-phenoxyphenyl)boronic acid
CID 161122507
4-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 175161648
tert-butyl (2S)-4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-methylpiperazine-1-carboxylate
CID 156857468
tert-butyl 8-cyclohexyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 68969463
tert-butyl 8-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[4.5]decane-2-carboxylate
CID 167206919
tert-butyl 2-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 90439936
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
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
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758760
tert-butyl 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 71010414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane?
The IUPAC name of 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) is tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane is CC.CC.Cc1cn(C2CCC(N3CCC4(CCN(C(=O)OC(C)(C)C)C4)C3)CC2)c2ncnc(N)c12.
What is the InChIKey of tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane?
The InChIKey is MNJDHGOIDDNHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2.2C2H6/c1-17-13-31(22-20(17)21(26)27-16-28-22)19-7-5-18(6-8-19)29-11-9-25(14-29)10-12-30(15-25)23(32)33-24(2,3)4;2*1-2/h13,16,18-19H,5-12,14-15H2,1-4H3,(H2,26,27,28);2*1-2H3.
What are the key properties of tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane?
tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane has a molecular weight of 514.76 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;ethane is sourced from PubChem (CID 156857417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).