tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate

C28H32FN7O4 — CID 167227211

IUPACtert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
SMILES[H]/N=C(\c1ccc(CNC(=O)c2cc(F)ccc2OC)cc1)c1c(N)ncnc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H32FN7O4/c1-28(2,3)40-27(38)36-13-19(14-36)35-25-22(24(31)33-15-34-25)23(30)17-7-5-16(6-8-17)12-32-26(37)20-11-18(29)9-10-21(20)39-4/h5-11,15,19,30H,12-14H2,1-4H3,(H,32,37)(H3,31,33,34,35)/b30-23+
InChIKeyIHIVRDSZSXNPON-JJKYIXSRSA-N
MW549.61 g/mol
LogP3.58
Rot. Bonds8

About tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate (PubChem CID 167227211) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
PubChem CID167227211
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC Nametert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
SMILES[H]/N=C(\c1ccc(CNC(=O)c2cc(F)ccc2OC)cc1)c1c(N)ncnc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H32FN7O4/c1-28(2,3)40-27(38)36-13-19(14-36)35-25-22(24(31)33-15-34-25)23(30)17-7-5-16(6-8-17)12-32-26(37)20-11-18(29)9-10-21(20)39-4/h5-11,15,19,30H,12-14H2,1-4H3,(H,32,37)(H3,31,33,34,35)/b30-23+
InChIKeyIHIVRDSZSXNPON-JJKYIXSRSA-N
XLogP3.58
TPSA155.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate (CID 167227211) is tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate is [H]/N=C(\c1ccc(CNC(=O)c2cc(F)ccc2OC)cc1)c1c(N)ncnc1NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
The InChIKey is IHIVRDSZSXNPON-JJKYIXSRSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-28(2,3)40-27(38)36-13-19(14-36)35-25-22(24(31)33-15-34-25)23(30)17-7-5-16(6-8-17)12-32-26(37)20-11-18(29)9-10-21(20)39-4/h5-11,15,19,30H,12-14H2,1-4H3,(H,32,37)(H3,31,33,34,35)/b30-23+.
What are the key properties of tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 167227211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).