tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C41H42N8O3S — CID 67161742

IUPACtert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)Cc7cccs7)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C41H42N8O3S/c1-40(2,3)52-39(51)48-22-18-41(27-48)17-21-47(26-41)31-14-12-29(13-15-31)44-38-42-19-16-33(45-38)37-36(46-34-11-4-5-20-49(34)37)28-8-6-9-30(24-28)43-35(50)25-32-10-7-23-53-32/h4-16,19-20,23-24H,17-18,21-22,25-27H2,1-3H3,(H,43,50)(H,42,44,45)
InChIKeyLMIIOFUECOXYBM-UHFFFAOYSA-N
MW726.91 g/mol
LogP8.28
Rot. Bonds8

About tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 67161742) has the molecular formula C41H42N8O3S and a molecular weight of 726.91 g/mol. Its IUPAC name is tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID67161742
Molecular FormulaC41H42N8O3S
Molecular Weight726.91 g/mol
Exact Mass726.31
IUPAC Nametert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)Cc7cccs7)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C41H42N8O3S/c1-40(2,3)52-39(51)48-22-18-41(27-48)17-21-47(26-41)31-14-12-29(13-15-31)44-38-42-19-16-33(45-38)37-36(46-34-11-4-5-20-49(34)37)28-8-6-9-30(24-28)43-35(50)25-32-10-7-23-53-32/h4-16,19-20,23-24H,17-18,21-22,25-27H2,1-3H3,(H,43,50)(H,42,44,45)
InChIKeyLMIIOFUECOXYBM-UHFFFAOYSA-N
XLogP8.28
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 67161742) is tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3ccc(Nc4nccc(-c5c(-c6cccc(NC(=O)Cc7cccs7)c6)nc6ccccn56)n4)cc3)C2)C1.
What is the InChIKey of tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
The InChIKey is LMIIOFUECOXYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O3S/c1-40(2,3)52-39(51)48-22-18-41(27-48)17-21-47(26-41)31-14-12-29(13-15-31)44-38-42-19-16-33(45-38)37-36(46-34-11-4-5-20-49(34)37)28-8-6-9-30(24-28)43-35(50)25-32-10-7-23-53-32/h4-16,19-20,23-24H,17-18,21-22,25-27H2,1-3H3,(H,43,50)(H,42,44,45).
What are the key properties of tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?
tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 726.91 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[[4-[2-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 67161742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).