1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane

C24H36ClN5O — CID 156542669

IUPAC1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane
SMILESCC(C)(C)N1CCCCC12CCCN(CC1CCC(n3ccc4c(Cl)ncnc43)O1)C2
InChIInChI=1S/C24H36ClN5O/c1-23(2,3)30-13-5-4-10-24(30)11-6-12-28(16-24)15-18-7-8-20(31-18)29-14-9-19-21(25)26-17-27-22(19)29/h9,14,17-18,20H,4-8,10-13,15-16H2,1-3H3
InChIKeyQSMDICIMISTCMB-UHFFFAOYSA-N
MW446.04 g/mol
LogP4.88
Rot. Bonds3

About 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane

1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane (PubChem CID 156542669) has the molecular formula C24H36ClN5O and a molecular weight of 446.04 g/mol. Its IUPAC name is 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane
PubChem CID156542669
Molecular FormulaC24H36ClN5O
Molecular Weight446.04 g/mol
Exact Mass445.26
IUPAC Name1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane
SMILESCC(C)(C)N1CCCCC12CCCN(CC1CCC(n3ccc4c(Cl)ncnc43)O1)C2
InChIInChI=1S/C24H36ClN5O/c1-23(2,3)30-13-5-4-10-24(30)11-6-12-28(16-24)15-18-7-8-20(31-18)29-14-9-19-21(25)26-17-27-22(19)29/h9,14,17-18,20H,4-8,10-13,15-16H2,1-3H3
InChIKeyQSMDICIMISTCMB-UHFFFAOYSA-N
XLogP4.88
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.04
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane?
The IUPAC name of 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane (CID 156542669) is 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane?
The canonical SMILES for 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane is CC(C)(C)N1CCCCC12CCCN(CC1CCC(n3ccc4c(Cl)ncnc43)O1)C2.
What is the InChIKey of 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane?
The InChIKey is QSMDICIMISTCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN5O/c1-23(2,3)30-13-5-4-10-24(30)11-6-12-28(16-24)15-18-7-8-20(31-18)29-14-9-19-21(25)26-17-27-22(19)29/h9,14,17-18,20H,4-8,10-13,15-16H2,1-3H3.
What are the key properties of 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane?
1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane has a molecular weight of 446.04 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 156542669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).