tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate

C30H36ClFN8O4 — CID 139505320

IUPACtert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(CN(N)/C=C(\N)C(=O)NCc3ncn4ccc(Cl)c(F)c34)nc12
InChIInChI=1S/C30H36ClFN8O4/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(37-26(23)39)14-40(34)15-21(33)27(41)35-11-22-25-24(32)20(31)8-9-38(25)16-36-22/h8-10,12-13,15-17H,6-7,11,14,33-34H2,1-5H3,(H,35,41)/b21-15-
InChIKeyVAALTDKWEAEHIB-QNGOZBTKSA-N
MW627.12 g/mol
LogP3.94
Rot. Bonds10

About tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate

tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate (PubChem CID 139505320) has the molecular formula C30H36ClFN8O4 and a molecular weight of 627.12 g/mol. Its IUPAC name is tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate
PubChem CID139505320
Molecular FormulaC30H36ClFN8O4
Molecular Weight627.12 g/mol
Exact Mass626.25
IUPAC Nametert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(CN(N)/C=C(\N)C(=O)NCc3ncn4ccc(Cl)c(F)c34)nc12
InChIInChI=1S/C30H36ClFN8O4/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(37-26(23)39)14-40(34)15-21(33)27(41)35-11-22-25-24(32)20(31)8-9-38(25)16-36-22/h8-10,12-13,15-17H,6-7,11,14,33-34H2,1-5H3,(H,35,41)/b21-15-
InChIKeyVAALTDKWEAEHIB-QNGOZBTKSA-N
XLogP3.94
TPSA154.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate (CID 139505320) is tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1cc(C2CC2)cn2cc(CN(N)/C=C(\N)C(=O)NCc3ncn4ccc(Cl)c(F)c34)nc12.
What is the InChIKey of tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
The InChIKey is VAALTDKWEAEHIB-QNGOZBTKSA-N. The full InChI is InChI=1S/C30H36ClFN8O4/c1-29(2,3)44-28(42)30(4,5)43-23-10-18(17-6-7-17)12-39-13-19(37-26(23)39)14-40(34)15-21(33)27(41)35-11-22-25-24(32)20(31)8-9-38(25)16-36-22/h8-10,12-13,15-17H,6-7,11,14,33-34H2,1-5H3,(H,35,41)/b21-15-.
What are the key properties of tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate?
tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate has a molecular weight of 627.12 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[amino-[(Z)-2-amino-3-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylamino]-3-oxoprop-1-enyl]amino]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 139505320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).