tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C42H40F2N8O3 — CID 67160308

IUPACtert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C42H40F2N8O3/c1-41(2,3)55-40(54)51-23-19-42(26-51)18-22-50(25-42)30-15-13-28(14-16-30)47-39-45-20-17-33(48-39)37-36(49-34-12-4-5-21-52(34)37)27-8-6-9-29(24-27)46-38(53)35-31(43)10-7-11-32(35)44/h4-17,20-21,24H,18-19,22-23,25-26H2,1-3H3,(H,46,53)(H,45,47,48)
InChIKeyKCKAKHHPEFJMKE-UHFFFAOYSA-N
MW742.83 g/mol
LogP8.57
Rot. Bonds7

About tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 67160308) has the molecular formula C42H40F2N8O3 and a molecular weight of 742.83 g/mol. Its IUPAC name is tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
PubChem CID67160308
Molecular FormulaC42H40F2N8O3
Molecular Weight742.83 g/mol
Exact Mass742.32
IUPAC Nametert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1
InChIInChI=1S/C42H40F2N8O3/c1-41(2,3)55-40(54)51-23-19-42(26-51)18-22-50(25-42)30-15-13-28(14-16-30)47-39-45-20-17-33(48-39)37-36(49-34-12-4-5-21-52(34)37)27-8-6-9-29(24-27)46-38(53)35-31(43)10-7-11-32(35)44/h4-17,20-21,24H,18-19,22-23,25-26H2,1-3H3,(H,46,53)(H,45,47,48)
InChIKeyKCKAKHHPEFJMKE-UHFFFAOYSA-N
XLogP8.57
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)amino]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 67160308) is tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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)c7c(F)cccc7F)c6)nc6ccccn56)n4)cc3)C2)C1.
What is the InChIKey of tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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 KCKAKHHPEFJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N8O3/c1-41(2,3)55-40(54)51-23-19-42(26-51)18-22-50(25-42)30-15-13-28(14-16-30)47-39-45-20-17-33(48-39)37-36(49-34-12-4-5-21-52(34)37)27-8-6-9-29(24-27)46-38(53)35-31(43)10-7-11-32(35)44/h4-17,20-21,24H,18-19,22-23,25-26H2,1-3H3,(H,46,53)(H,45,47,48).
What are the key properties of tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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-[(2,6-difluorobenzoyl)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 742.83 g/mol, XLogP of 8.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[[4-[2-[3-[(2,6-difluorobenzoyl)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 67160308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).