tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C34H40ClN5O4S — CID 139534141

IUPACtert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCc3ccc(-c4cc5c(Cl)ncnc5n4S(=O)(=O)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C34H40ClN5O4S/c1-33(2,3)44-32(41)39-21-16-34(17-22-39)14-19-38(20-15-34)18-13-25-9-11-26(12-10-25)29-23-28-30(35)36-24-37-31(28)40(29)45(42,43)27-7-5-4-6-8-27/h4-12,23-24H,13-22H2,1-3H3
InChIKeyARRXJIBIVYASEE-UHFFFAOYSA-N
MW650.25 g/mol
LogP6.64
Rot. Bonds6

About tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 139534141) has the molecular formula C34H40ClN5O4S and a molecular weight of 650.25 g/mol. Its IUPAC name is tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID139534141
Molecular FormulaC34H40ClN5O4S
Molecular Weight650.25 g/mol
Exact Mass649.25
IUPAC Nametert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCc3ccc(-c4cc5c(Cl)ncnc5n4S(=O)(=O)c4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C34H40ClN5O4S/c1-33(2,3)44-32(41)39-21-16-34(17-22-39)14-19-38(20-15-34)18-13-25-9-11-26(12-10-25)29-23-28-30(35)36-24-37-31(28)40(29)45(42,43)27-7-5-4-6-8-27/h4-12,23-24H,13-22H2,1-3H3
InChIKeyARRXJIBIVYASEE-UHFFFAOYSA-N
XLogP6.64
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.25
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 139534141) is tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(CCc3ccc(-c4cc5c(Cl)ncnc5n4S(=O)(=O)c4ccccc4)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is ARRXJIBIVYASEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O4S/c1-33(2,3)44-32(41)39-21-16-34(17-22-39)14-19-38(20-15-34)18-13-25-9-11-26(12-10-25)29-23-28-30(35)36-24-37-31(28)40(29)45(42,43)27-7-5-4-6-8-27/h4-12,23-24H,13-22H2,1-3H3.
What are the key properties of tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 650.25 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-[4-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 139534141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).